REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 2 I N -1.581 118.949 120.570 -0.067 0.000 8.895 2 I HA 0.377 4.548 4.170 0.001 0.000 0.310 2 I C 0.560 176.649 176.117 -0.048 0.000 1.929 2 I CA 1.403 62.669 61.300 -0.057 0.000 2.008 2 I CB -1.367 36.606 38.000 -0.045 0.000 3.908 2 I HN 2.229 nan 8.210 nan 0.000 0.215 3 E N 0.835 121.011 120.200 -0.040 0.000 2.583 3 E HA 0.763 5.113 4.350 0.001 0.000 0.204 3 E C 1.847 178.434 176.600 -0.021 0.000 0.860 3 E CA 1.906 58.287 56.400 -0.031 0.000 1.473 3 E CB -0.323 29.355 29.700 -0.037 0.000 1.469 3 E HN 3.066 nan 8.360 nan 0.000 0.788 4 E N -0.591 119.598 120.200 -0.018 0.000 2.222 4 E HA 0.298 4.648 4.350 0.001 0.000 0.189 4 E C 1.255 177.852 176.600 -0.005 0.000 1.415 4 E CA 0.953 57.347 56.400 -0.010 0.000 0.689 4 E CB -2.774 26.920 29.700 -0.010 0.000 1.107 4 E HN 2.238 nan 8.360 nan 0.000 0.350 5 G N 0.202 109.001 108.800 -0.001 0.000 2.949 5 G HA2 0.564 4.524 3.960 0.001 0.000 0.658 5 G HA3 0.564 4.524 3.960 0.001 0.000 0.658 5 G C -0.103 174.798 174.900 0.002 0.000 1.194 5 G CA 0.503 45.606 45.100 0.005 0.000 1.204 5 G HN 2.541 nan 8.290 nan 0.000 0.524 6 K N 0.224 120.629 120.400 0.009 0.000 10.759 6 K HA 0.041 4.361 4.320 0.001 0.000 1.188 6 K C -2.043 174.535 176.600 -0.037 0.000 1.232 6 K CA -0.845 55.440 56.287 -0.003 0.000 0.687 6 K CB -0.572 31.921 32.500 -0.012 0.000 1.285 6 K HN 1.058 nan 8.250 nan 0.000 0.456 7 L N 2.095 123.268 121.223 -0.083 0.000 2.376 7 L HA 0.539 4.880 4.340 0.001 0.000 0.275 7 L C -0.627 176.161 176.870 -0.137 0.000 0.987 7 L CA -1.360 53.391 54.840 -0.148 0.000 0.828 7 L CB 2.059 43.937 42.059 -0.302 0.000 1.249 7 L HN 0.437 nan 8.230 nan 0.000 0.409 8 V N 4.646 124.499 119.914 -0.101 0.000 2.394 8 V HA 0.474 4.594 4.120 0.001 0.000 0.282 8 V C 0.243 176.317 176.094 -0.034 0.000 1.031 8 V CA -0.351 61.919 62.300 -0.050 0.000 0.881 8 V CB 1.765 33.555 31.823 -0.055 0.000 0.982 8 V HN 0.466 nan 8.190 nan 0.000 0.451 9 I N 2.990 123.604 120.570 0.073 0.000 2.603 9 I HA 0.510 4.680 4.170 0.001 0.000 0.300 9 I C -1.191 175.194 176.117 0.446 0.000 1.017 9 I CA -0.528 60.886 61.300 0.190 0.000 1.098 9 I CB 2.378 40.472 38.000 0.157 0.000 1.279 9 I HN 0.544 nan 8.210 nan 0.000 0.437 10 W N 5.875 127.264 121.300 0.148 0.000 2.683 10 W HA 0.696 5.357 4.660 0.001 0.000 0.329 10 W C -0.767 175.879 176.519 0.213 0.000 1.037 10 W CA -0.907 56.510 57.345 0.119 0.000 1.232 10 W CB 1.613 31.123 29.460 0.083 0.000 1.390 10 W HN 0.228 nan 8.180 nan 0.000 0.465 11 I N 3.590 124.319 120.570 0.265 0.000 2.722 11 I HA 0.274 4.444 4.170 0.001 0.000 0.292 11 I C -0.179 176.013 176.117 0.126 0.000 1.267 11 I CA -0.678 60.741 61.300 0.198 0.000 1.036 11 I CB 1.437 39.421 38.000 -0.027 0.000 1.281 11 I HN 0.321 nan 8.210 nan 0.000 0.423 12 N N 3.995 122.768 118.700 0.121 0.000 2.283 12 N HA 0.070 4.810 4.740 0.001 0.000 0.236 12 N C 1.212 176.758 175.510 0.060 0.000 1.252 12 N CA 1.553 54.634 53.050 0.052 0.000 0.856 12 N CB 1.207 39.628 38.487 -0.111 0.000 1.099 12 N HN 0.777 nan 8.380 nan 0.000 0.444 13 G N 1.201 110.029 108.800 0.047 0.000 2.450 13 G HA2 -0.284 3.676 3.960 0.001 0.000 0.220 13 G HA3 -0.284 3.676 3.960 0.001 0.000 0.220 13 G C 0.775 175.732 174.900 0.094 0.000 1.130 13 G CA 1.188 46.375 45.100 0.144 0.000 0.760 13 G HN 0.864 nan 8.290 nan 0.000 0.557 14 D N -0.317 120.013 120.400 -0.115 0.000 2.363 14 D HA 0.075 4.715 4.640 0.001 0.000 0.226 14 D C 0.763 176.973 176.300 -0.150 0.000 1.020 14 D CA 0.238 54.135 54.000 -0.172 0.000 0.892 14 D CB 0.132 40.709 40.800 -0.371 0.000 0.900 14 D HN -0.019 nan 8.370 nan 0.000 0.531 15 K N 0.260 120.583 120.400 -0.128 0.000 2.095 15 K HA 0.535 4.856 4.320 0.001 0.000 0.252 15 K C 0.866 177.357 176.600 -0.181 0.000 0.977 15 K CA -0.823 55.393 56.287 -0.119 0.000 0.900 15 K CB 1.205 33.636 32.500 -0.116 0.000 1.060 15 K HN 0.035 nan 8.250 nan 0.000 0.449 16 G N 2.410 111.108 108.800 -0.170 0.000 3.197 16 G HA2 0.029 3.990 3.960 0.001 0.000 0.257 16 G HA3 0.029 3.990 3.960 0.001 0.000 0.257 16 G C 0.732 175.507 174.900 -0.209 0.000 0.835 16 G CA -0.136 44.819 45.100 -0.241 0.000 2.001 16 G HN 0.634 nan 8.290 nan 0.000 0.625 17 Y N -0.574 119.656 120.300 -0.118 0.000 2.333 17 Y HA -0.106 4.444 4.550 0.001 0.000 0.290 17 Y C 1.985 177.853 175.900 -0.054 0.000 1.144 17 Y CA 1.022 59.061 58.100 -0.101 0.000 1.228 17 Y CB -0.620 37.790 38.460 -0.084 0.000 0.985 17 Y HN 0.388 nan 8.280 nan 0.000 0.542 18 N N 0.365 119.055 118.700 -0.016 0.000 2.331 18 N HA -0.016 4.724 4.740 0.001 0.000 0.180 18 N C 2.101 177.626 175.510 0.025 0.000 1.019 18 N CA 0.682 53.764 53.050 0.054 0.000 0.881 18 N CB -0.295 38.174 38.487 -0.030 0.000 0.972 18 N HN 0.569 nan 8.380 nan 0.000 0.435 19 G N 0.799 109.586 108.800 -0.020 0.000 2.408 19 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 19 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 19 G C 1.374 176.294 174.900 0.034 0.000 1.156 19 G CA 0.119 45.220 45.100 0.001 0.000 0.793 19 G HN 0.121 nan 8.290 nan 0.000 0.535 20 L N 1.659 122.899 121.223 0.028 0.000 2.042 20 L HA 0.060 4.401 4.340 0.001 0.000 0.210 20 L C 3.012 179.952 176.870 0.117 0.000 1.076 20 L CA 2.023 56.901 54.840 0.062 0.000 0.749 20 L CB -0.776 41.275 42.059 -0.013 0.000 0.893 20 L HN 0.244 nan 8.230 nan 0.000 0.432 21 A N -1.224 121.653 122.820 0.095 0.000 1.933 21 A HA -0.237 4.084 4.320 0.001 0.000 0.218 21 A C 2.228 179.873 177.584 0.101 0.000 1.175 21 A CA 1.688 53.779 52.037 0.091 0.000 0.628 21 A CB -0.577 18.479 19.000 0.093 0.000 0.814 21 A HN 0.582 nan 8.150 nan 0.000 0.444 22 E N -0.364 119.893 120.200 0.095 0.000 2.038 22 E HA -0.165 4.185 4.350 0.001 0.000 0.195 22 E C 1.964 178.649 176.600 0.142 0.000 1.000 22 E CA 1.712 58.169 56.400 0.096 0.000 0.803 22 E CB -0.223 29.519 29.700 0.071 0.000 0.750 22 E HN 0.415 nan 8.360 nan 0.000 0.448 23 V N 0.475 120.493 119.914 0.173 0.000 2.490 23 V HA -0.202 3.918 4.120 0.001 0.000 0.250 23 V C 2.302 178.631 176.094 0.393 0.000 1.061 23 V CA 1.745 64.203 62.300 0.263 0.000 1.064 23 V CB -1.059 30.910 31.823 0.243 0.000 0.670 23 V HN 0.410 nan 8.190 nan 0.000 0.461 24 G N -0.473 108.505 108.800 0.296 0.000 2.442 24 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 24 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 24 G C 1.693 176.724 174.900 0.218 0.000 1.141 24 G CA 0.805 46.013 45.100 0.180 0.000 0.763 24 G HN 0.433 nan 8.290 nan 0.000 0.554 25 K N 0.267 120.773 120.400 0.177 0.000 2.001 25 K HA -0.098 4.223 4.320 0.001 0.000 0.208 25 K C 2.490 179.194 176.600 0.172 0.000 1.048 25 K CA 1.472 57.845 56.287 0.144 0.000 0.932 25 K CB -0.131 32.434 32.500 0.109 0.000 0.715 25 K HN 0.198 nan 8.250 nan 0.000 0.437 26 K N 0.776 121.308 120.400 0.219 0.000 2.281 26 K HA -0.170 4.150 4.320 0.001 0.000 0.203 26 K C 1.624 178.440 176.600 0.361 0.000 1.046 26 K CA 1.216 57.661 56.287 0.263 0.000 0.938 26 K CB -0.362 32.308 32.500 0.283 0.000 0.737 26 K HN 0.144 nan 8.250 nan 0.000 0.458 27 F N 0.549 120.551 119.950 0.086 0.000 2.374 27 F HA 0.157 4.684 4.527 0.000 0.000 0.291 27 F C 2.040 177.738 175.800 -0.171 0.000 1.084 27 F CA 0.980 58.767 58.000 -0.355 0.000 1.413 27 F CB -0.102 38.641 39.000 -0.428 0.000 1.099 27 F HN 0.237 nan 8.300 nan 0.000 0.534 28 E N 0.793 121.028 120.200 0.058 0.000 2.001 28 E HA -0.216 4.134 4.350 0.001 0.000 0.193 28 E C 2.018 178.571 176.600 -0.078 0.000 0.994 28 E CA 0.987 57.373 56.400 -0.022 0.000 0.815 28 E CB -0.409 29.335 29.700 0.074 0.000 0.770 28 E HN 0.254 nan 8.360 nan 0.000 0.453 29 K N 0.091 120.489 120.400 -0.003 0.000 2.442 29 K HA -0.184 4.137 4.320 0.001 0.000 0.200 29 K C 1.219 177.811 176.600 -0.014 0.000 1.045 29 K CA 1.389 57.678 56.287 0.002 0.000 0.937 29 K CB -0.036 32.486 32.500 0.036 0.000 0.757 29 K HN 0.197 nan 8.250 nan 0.000 0.474 30 D N -1.536 118.837 120.400 -0.045 0.000 2.338 30 D HA 0.009 4.649 4.640 0.001 0.000 0.208 30 D C 1.079 177.307 176.300 -0.119 0.000 0.997 30 D CA 0.889 54.873 54.000 -0.027 0.000 0.880 30 D CB 0.627 41.498 40.800 0.117 0.000 0.980 30 D HN 0.022 nan 8.370 nan 0.000 0.509 31 T N -2.432 111.955 114.554 -0.279 0.000 3.028 31 T HA 0.360 4.710 4.350 0.001 0.000 0.250 31 T C 1.323 175.908 174.700 -0.191 0.000 0.979 31 T CA 0.425 62.347 62.100 -0.296 0.000 1.004 31 T CB 1.519 70.031 68.868 -0.592 0.000 1.120 31 T HN 0.126 nan 8.240 nan 0.000 0.482 32 G N 1.713 110.405 108.800 -0.179 0.000 2.175 32 G HA2 -0.122 3.838 3.960 0.001 0.000 0.182 32 G HA3 -0.122 3.838 3.960 0.001 0.000 0.182 32 G C -0.054 174.816 174.900 -0.049 0.000 1.003 32 G CA -0.522 44.528 45.100 -0.084 0.000 0.666 32 G HN 0.444 nan 8.290 nan 0.000 0.506 33 I N 1.431 121.970 120.570 -0.051 0.000 2.342 33 I HA 0.329 4.499 4.170 0.001 0.000 0.291 33 I C 0.681 176.852 176.117 0.090 0.000 1.010 33 I CA -0.845 60.493 61.300 0.063 0.000 1.308 33 I CB 1.407 39.545 38.000 0.230 0.000 1.400 33 I HN 0.167 nan 8.210 nan 0.000 0.488 34 K N 7.106 127.534 120.400 0.047 0.000 2.273 34 K HA 0.292 4.612 4.320 0.001 0.000 0.287 34 K C -1.244 175.357 176.600 0.001 0.000 1.089 34 K CA -0.252 56.052 56.287 0.029 0.000 0.909 34 K CB 0.765 33.274 32.500 0.014 0.000 1.123 34 K HN 0.437 nan 8.250 nan 0.000 0.473 35 V N 4.764 124.669 119.914 -0.016 0.000 2.368 35 V HA 0.111 4.232 4.120 0.001 0.000 0.266 35 V C 0.186 176.232 176.094 -0.079 0.000 1.045 35 V CA -0.401 61.826 62.300 -0.122 0.000 0.899 35 V CB 1.088 32.742 31.823 -0.282 0.000 1.006 35 V HN 0.757 nan 8.190 nan 0.000 0.470 36 T N 5.094 119.611 114.554 -0.061 0.000 2.837 36 T HA 0.593 4.943 4.350 0.001 0.000 0.285 36 T C -0.210 174.492 174.700 0.004 0.000 0.984 36 T CA -0.262 61.830 62.100 -0.013 0.000 1.049 36 T CB 1.597 70.470 68.868 0.008 0.000 0.947 36 T HN 0.364 nan 8.240 nan 0.000 0.472 37 V N 3.244 123.177 119.914 0.031 0.000 2.628 37 V HA 0.589 4.710 4.120 0.001 0.000 0.306 37 V C -0.178 175.944 176.094 0.047 0.000 1.045 37 V CA -0.803 61.536 62.300 0.065 0.000 0.905 37 V CB 2.028 33.894 31.823 0.071 0.000 0.997 37 V HN 0.841 nan 8.190 nan 0.000 0.436 38 E N 0.863 121.090 120.200 0.046 0.000 2.343 38 E HA 0.591 4.942 4.350 0.001 0.000 0.270 38 E C -1.236 175.190 176.600 -0.291 0.000 0.895 38 E CA -0.710 55.570 56.400 -0.200 0.000 0.767 38 E CB 1.996 31.549 29.700 -0.243 0.000 1.248 38 E HN 1.000 nan 8.360 nan 0.000 0.440 39 H N -0.530 118.261 119.070 -0.464 0.000 2.591 39 H HA 0.406 4.963 4.556 0.001 0.000 0.241 39 H C -2.563 172.509 175.328 -0.427 0.000 1.292 39 H CA -2.070 53.699 56.048 -0.464 0.000 1.022 39 H CB -0.639 28.674 29.762 -0.748 0.000 1.875 39 H HN 0.156 nan 8.280 nan 0.000 0.570 40 P HA -0.060 nan 4.420 nan 0.000 0.271 40 P C 0.053 177.162 177.300 -0.318 0.000 1.228 40 P CA 0.162 62.915 63.100 -0.579 0.000 0.797 40 P CB 0.735 31.859 31.700 -0.960 0.000 0.914 41 D N 0.463 120.720 120.400 -0.239 0.000 2.302 41 D HA 0.126 4.767 4.640 0.001 0.000 0.248 41 D C 0.108 176.346 176.300 -0.105 0.000 1.094 41 D CA -0.100 53.825 54.000 -0.126 0.000 0.897 41 D CB 0.154 40.897 40.800 -0.095 0.000 1.200 41 D HN 0.172 nan 8.370 nan 0.000 0.429 42 K N 0.771 121.144 120.400 -0.044 0.000 3.213 42 K HA -0.210 4.111 4.320 0.001 0.000 0.266 42 K C 1.179 177.733 176.600 -0.076 0.000 0.911 42 K CA 0.170 56.432 56.287 -0.042 0.000 0.684 42 K CB -1.262 31.218 32.500 -0.034 0.000 1.402 42 K HN 0.465 nan 8.250 nan 0.000 0.465 43 L N -0.866 120.323 121.223 -0.056 0.000 2.127 43 L HA -0.194 4.146 4.340 0.001 0.000 0.211 43 L C 2.266 179.131 176.870 -0.010 0.000 1.089 43 L CA 1.879 56.712 54.840 -0.012 0.000 0.757 43 L CB -0.426 41.672 42.059 0.065 0.000 0.899 43 L HN 0.406 nan 8.230 nan 0.000 0.434 44 E N 0.882 120.865 120.200 -0.361 0.000 2.150 44 E HA -0.241 4.109 4.350 0.001 0.000 0.193 44 E C 1.532 178.009 176.600 -0.204 0.000 0.985 44 E CA 1.667 57.691 56.400 -0.627 0.000 0.814 44 E CB -0.400 28.217 29.700 -1.805 0.000 0.752 44 E HN 0.790 nan 8.360 nan 0.000 0.466 45 E N 0.422 120.532 120.200 -0.150 0.000 2.250 45 E HA 0.008 4.358 4.350 0.001 0.000 0.192 45 E C 1.862 178.468 176.600 0.011 0.000 0.986 45 E CA 0.276 56.652 56.400 -0.041 0.000 0.849 45 E CB 0.169 29.854 29.700 -0.026 0.000 0.797 45 E HN 0.179 nan 8.360 nan 0.000 0.482 46 K N 0.629 121.052 120.400 0.039 0.000 2.211 46 K HA 0.013 4.334 4.320 0.001 0.000 0.201 46 K C 1.907 178.600 176.600 0.155 0.000 1.052 46 K CA 0.178 56.517 56.287 0.088 0.000 0.973 46 K CB -0.493 32.059 32.500 0.087 0.000 0.766 46 K HN 0.087 nan 8.250 nan 0.000 0.466 47 F N 4.659 124.664 119.950 0.090 0.000 2.091 47 F HA -0.149 4.378 4.527 0.001 0.000 0.299 47 F C -0.989 174.658 175.800 -0.255 0.000 1.103 47 F CA 1.299 59.262 58.000 -0.061 0.000 1.228 47 F CB -1.105 37.753 39.000 -0.236 0.000 0.984 47 F HN -0.004 nan 8.300 nan 0.000 0.477 48 P HA -0.173 nan 4.420 nan 0.000 0.219 48 P C 1.199 178.278 177.300 -0.368 0.000 1.150 48 P CA 1.715 64.480 63.100 -0.558 0.000 0.814 48 P CB -0.213 31.404 31.700 -0.138 0.000 0.787 49 Q N 0.133 119.806 119.800 -0.211 0.000 2.020 49 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 49 Q C 2.374 178.270 176.000 -0.173 0.000 0.982 49 Q CA 2.107 57.828 55.803 -0.138 0.000 0.838 49 Q CB -0.813 27.889 28.738 -0.060 0.000 0.899 49 Q HN 0.213 nan 8.270 nan 0.000 0.423 50 V N -1.769 118.034 119.914 -0.186 0.000 2.379 50 V HA -0.050 4.070 4.120 0.001 0.000 0.245 50 V C 2.210 178.118 176.094 -0.309 0.000 1.044 50 V CA 1.511 63.699 62.300 -0.187 0.000 1.036 50 V CB -1.319 30.438 31.823 -0.110 0.000 0.664 50 V HN 0.278 nan 8.190 nan 0.000 0.453 51 A N 0.672 123.168 122.820 -0.540 0.000 2.076 51 A HA 0.057 4.377 4.320 0.001 0.000 0.220 51 A C 2.396 179.745 177.584 -0.393 0.000 1.160 51 A CA 2.154 53.825 52.037 -0.609 0.000 0.653 51 A CB -0.870 17.409 19.000 -1.201 0.000 0.801 51 A HN 0.953 nan 8.150 nan 0.000 0.455 52 A N -0.281 122.346 122.820 -0.321 0.000 1.897 52 A HA -0.045 4.275 4.320 0.001 0.000 0.215 52 A C 2.297 179.788 177.584 -0.155 0.000 1.181 52 A CA 2.085 53.997 52.037 -0.208 0.000 0.620 52 A CB -1.170 17.730 19.000 -0.166 0.000 0.821 52 A HN 0.795 nan 8.150 nan 0.000 0.443 53 T N -3.850 110.615 114.554 -0.149 0.000 3.160 53 T HA 0.370 4.720 4.350 0.001 0.000 0.257 53 T C 1.252 175.884 174.700 -0.113 0.000 1.147 53 T CA 1.082 63.115 62.100 -0.110 0.000 1.064 53 T CB -0.223 68.589 68.868 -0.093 0.000 0.949 53 T HN 1.741 nan 8.240 nan 0.000 0.526 54 G N 1.079 109.792 108.800 -0.145 0.000 2.132 54 G HA2 -0.156 3.804 3.960 0.001 0.000 0.228 54 G HA3 -0.156 3.804 3.960 0.001 0.000 0.228 54 G C -0.389 174.427 174.900 -0.140 0.000 1.000 54 G CA 0.091 45.111 45.100 -0.133 0.000 0.693 54 G HN 0.612 nan 8.290 nan 0.000 0.515 55 D N -0.425 119.871 120.400 -0.174 0.000 2.602 55 D HA 0.718 5.359 4.640 0.001 0.000 0.228 55 D C 1.189 177.331 176.300 -0.263 0.000 1.202 55 D CA 0.650 54.546 54.000 -0.173 0.000 1.084 55 D CB -0.009 40.714 40.800 -0.128 0.000 1.204 55 D HN 1.441 nan 8.370 nan 0.000 0.629 56 G N 0.354 108.976 108.800 -0.297 0.000 2.660 56 G HA2 -0.071 3.889 3.960 0.001 0.000 0.215 56 G HA3 -0.071 3.889 3.960 0.001 0.000 0.215 56 G C -2.753 171.768 174.900 -0.632 0.000 1.345 56 G CA -0.503 44.253 45.100 -0.573 0.000 0.877 56 G HN 0.510 nan 8.290 nan 0.000 0.549 57 P HA 0.391 nan 4.420 nan 0.000 0.278 57 P C -0.012 177.091 177.300 -0.330 0.000 1.266 57 P CA -0.285 62.387 63.100 -0.713 0.000 0.807 57 P CB 1.052 32.093 31.700 -1.099 0.000 1.094 58 D N -0.148 120.126 120.400 -0.209 0.000 2.123 58 D HA 0.049 4.690 4.640 0.001 0.000 0.200 58 D C 0.646 176.890 176.300 -0.092 0.000 0.976 58 D CA 1.487 55.415 54.000 -0.121 0.000 0.831 58 D CB 0.236 40.976 40.800 -0.099 0.000 0.974 58 D HN 0.358 nan 8.370 nan 0.000 0.469 59 I N 0.645 121.164 120.570 -0.086 0.000 2.498 59 I HA 0.299 4.469 4.170 0.001 0.000 0.290 59 I C -0.839 175.263 176.117 -0.025 0.000 1.032 59 I CA -0.974 60.299 61.300 -0.045 0.000 1.073 59 I CB 2.884 40.908 38.000 0.041 0.000 1.251 59 I HN -0.260 nan 8.210 nan 0.000 0.426 60 I N 5.826 126.314 120.570 -0.136 0.000 2.436 60 I HA 0.516 4.686 4.170 0.001 0.000 0.289 60 I C -1.451 174.709 176.117 0.072 0.000 1.010 60 I CA -0.121 61.120 61.300 -0.099 0.000 1.098 60 I CB 0.961 38.490 38.000 -0.785 0.000 1.266 60 I HN 0.243 nan 8.210 nan 0.000 0.434 61 F N 7.497 127.582 119.950 0.226 0.000 2.421 61 F HA 0.632 5.160 4.527 0.001 0.000 0.337 61 F C -0.439 175.611 175.800 0.416 0.000 1.105 61 F CA 0.026 58.191 58.000 0.276 0.000 1.049 61 F CB 1.300 40.406 39.000 0.176 0.000 1.139 61 F HN 0.443 nan 8.300 nan 0.000 0.479 62 W N 1.772 123.283 121.300 0.353 0.000 3.189 62 W HA 0.524 5.184 4.660 0.001 0.000 0.314 62 W C -1.547 175.072 176.519 0.167 0.000 1.204 62 W CA -1.363 56.143 57.345 0.268 0.000 1.171 62 W CB 1.211 30.878 29.460 0.345 0.000 1.394 62 W HN 0.663 nan 8.180 nan 0.000 0.568 63 A N 2.108 124.690 122.820 -0.395 0.000 2.511 63 A HA 0.118 4.439 4.320 0.001 0.000 0.242 63 A C 1.110 178.743 177.584 0.081 0.000 1.069 63 A CA 1.114 53.047 52.037 -0.173 0.000 0.763 63 A CB -0.129 18.659 19.000 -0.353 0.000 1.001 63 A HN 0.900 nan 8.150 nan 0.000 0.498 64 H N 1.485 120.518 119.070 -0.061 0.000 2.437 64 H HA -0.268 4.288 4.556 0.000 0.000 0.296 64 H C 1.352 176.763 175.328 0.137 0.000 1.121 64 H CA 1.842 57.842 56.048 -0.080 0.000 1.255 64 H CB -0.283 29.409 29.762 -0.117 0.000 1.366 64 H HN 0.783 nan 8.280 nan 0.000 0.512 65 D N 1.240 121.309 120.400 -0.552 0.000 2.239 65 D HA -0.254 4.387 4.640 0.001 0.000 0.202 65 D C 1.651 177.915 176.300 -0.060 0.000 0.993 65 D CA 1.283 55.105 54.000 -0.296 0.000 0.874 65 D CB -0.308 40.360 40.800 -0.221 0.000 0.922 65 D HN 0.542 nan 8.370 nan 0.000 0.464 66 R N -1.045 119.479 120.500 0.041 0.000 2.280 66 R HA 0.074 4.415 4.340 0.001 0.000 0.195 66 R C 1.810 177.763 176.300 -0.579 0.000 0.935 66 R CA -0.108 55.805 56.100 -0.312 0.000 1.033 66 R CB -0.315 29.655 30.300 -0.550 0.000 0.964 66 R HN 0.215 nan 8.270 nan 0.000 0.489 67 F N 0.524 120.267 119.950 -0.345 0.000 2.451 67 F HA 0.001 4.529 4.527 0.000 0.000 0.299 67 F C 2.341 177.964 175.800 -0.296 0.000 1.101 67 F CA 1.097 58.963 58.000 -0.223 0.000 1.436 67 F CB -0.536 38.468 39.000 0.006 0.000 1.074 67 F HN 0.093 nan 8.300 nan 0.000 0.553 68 G N -0.590 108.072 108.800 -0.230 0.000 2.430 68 G HA2 -0.066 3.894 3.960 0.001 0.000 0.216 68 G HA3 -0.066 3.894 3.960 0.001 0.000 0.216 68 G C 2.043 176.566 174.900 -0.628 0.000 1.146 68 G CA 0.691 45.439 45.100 -0.587 0.000 0.793 68 G HN 0.473 nan 8.290 nan 0.000 0.537 69 G N -0.023 108.535 108.800 -0.403 0.000 2.394 69 G HA2 -0.109 3.851 3.960 0.001 0.000 0.215 69 G HA3 -0.109 3.851 3.960 0.001 0.000 0.215 69 G C 1.586 176.392 174.900 -0.156 0.000 1.165 69 G CA 0.739 45.675 45.100 -0.273 0.000 0.784 69 G HN 0.316 nan 8.290 nan 0.000 0.535 70 Y N 1.452 121.627 120.300 -0.208 0.000 2.145 70 Y HA 0.007 4.557 4.550 0.000 0.000 0.286 70 Y C 3.164 178.970 175.900 -0.158 0.000 1.145 70 Y CA 0.215 58.220 58.100 -0.158 0.000 1.148 70 Y CB -1.201 37.138 38.460 -0.202 0.000 0.981 70 Y HN 0.260 nan 8.280 nan 0.000 0.507 71 A N -0.212 122.562 122.820 -0.077 0.000 1.908 71 A HA -0.273 4.048 4.320 0.001 0.000 0.218 71 A C 2.289 179.844 177.584 -0.049 0.000 1.181 71 A CA 1.909 53.889 52.037 -0.095 0.000 0.627 71 A CB -0.872 17.975 19.000 -0.256 0.000 0.818 71 A HN 0.531 nan 8.150 nan 0.000 0.445 72 Q N -0.259 119.444 119.800 -0.162 0.000 2.124 72 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 72 Q C 1.801 177.824 176.000 0.038 0.000 0.977 72 Q CA 1.627 57.455 55.803 0.041 0.000 0.850 72 Q CB -0.090 28.666 28.738 0.031 0.000 0.901 72 Q HN 0.636 nan 8.270 nan 0.000 0.429 73 S N -0.847 114.858 115.700 0.008 0.000 2.607 73 S HA 0.088 4.559 4.470 0.001 0.000 0.224 73 S C 0.974 175.567 174.600 -0.012 0.000 0.969 73 S CA 0.585 58.785 58.200 0.001 0.000 0.927 73 S CB 0.302 63.500 63.200 -0.003 0.000 0.772 73 S HN 0.662 nan 8.310 nan 0.000 0.533 74 G N 1.520 110.325 108.800 0.009 0.000 2.176 74 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 74 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 74 G C 0.375 175.259 174.900 -0.027 0.000 1.024 74 G CA 0.390 45.492 45.100 0.004 0.000 0.755 74 G HN 0.553 nan 8.290 nan 0.000 0.507 75 L N -1.178 120.024 121.223 -0.034 0.000 2.607 75 L HA 0.489 4.829 4.340 0.001 0.000 0.228 75 L C 0.983 177.866 176.870 0.021 0.000 1.123 75 L CA 0.064 54.853 54.840 -0.085 0.000 0.890 75 L CB 0.093 42.002 42.059 -0.250 0.000 1.103 75 L HN 0.182 nan 8.230 nan 0.000 0.468 76 L N 0.130 121.382 121.223 0.049 0.000 2.381 76 L HA 0.743 5.084 4.340 0.001 0.000 0.268 76 L C -0.106 176.798 176.870 0.057 0.000 0.997 76 L CA -0.702 54.181 54.840 0.071 0.000 0.818 76 L CB 2.125 44.241 42.059 0.095 0.000 1.310 76 L HN -0.085 nan 8.230 nan 0.000 0.416 77 A N 1.501 124.350 122.820 0.049 0.000 2.310 77 A HA 0.331 4.651 4.320 0.001 0.000 0.299 77 A C -0.188 177.415 177.584 0.032 0.000 1.147 77 A CA -0.370 51.688 52.037 0.034 0.000 0.818 77 A CB 0.617 19.632 19.000 0.025 0.000 1.096 77 A HN 0.775 nan 8.150 nan 0.000 0.495 78 E N 1.972 122.185 120.200 0.023 0.000 2.217 78 E HA 0.293 4.643 4.350 0.001 0.000 0.279 78 E C 0.051 176.632 176.600 -0.031 0.000 1.068 78 E CA -0.227 56.176 56.400 0.006 0.000 0.882 78 E CB 0.196 29.901 29.700 0.009 0.000 1.039 78 E HN 0.585 nan 8.360 nan 0.000 0.418 79 I N 1.314 121.830 120.570 -0.090 0.000 2.882 79 I HA 0.177 4.347 4.170 0.001 0.000 0.286 79 I C 0.086 176.128 176.117 -0.126 0.000 1.139 79 I CA -0.426 60.778 61.300 -0.160 0.000 1.379 79 I CB 1.205 38.912 38.000 -0.488 0.000 1.410 79 I HN 0.215 nan 8.210 nan 0.000 0.594 80 T N 3.666 118.178 114.554 -0.070 0.000 3.278 80 T HA 0.334 4.684 4.350 0.001 0.000 0.246 80 T C -2.420 172.251 174.700 -0.047 0.000 1.281 80 T CA -0.832 61.238 62.100 -0.049 0.000 1.281 80 T CB -0.534 68.328 68.868 -0.010 0.000 1.064 80 T HN 0.554 nan 8.240 nan 0.000 0.628 81 P HA 0.239 nan 4.420 nan 0.000 0.287 81 P C -0.204 177.056 177.300 -0.067 0.000 1.281 81 P CA -0.378 62.682 63.100 -0.067 0.000 0.781 81 P CB 0.973 32.612 31.700 -0.101 0.000 0.903 82 D N 4.072 124.483 120.400 0.019 0.000 2.384 82 D HA -0.023 4.617 4.640 0.001 0.000 0.244 82 D C 1.320 177.630 176.300 0.018 0.000 1.251 82 D CA -0.492 53.516 54.000 0.015 0.000 0.961 82 D CB 1.301 42.129 40.800 0.047 0.000 1.116 82 D HN 0.307 nan 8.370 nan 0.000 0.484 83 K N 0.202 120.598 120.400 -0.006 0.000 2.113 83 K HA -0.227 4.093 4.320 0.001 0.000 0.208 83 K C 1.690 178.306 176.600 0.026 0.000 1.047 83 K CA 1.522 57.800 56.287 -0.014 0.000 0.928 83 K CB -0.754 31.738 32.500 -0.014 0.000 0.716 83 K HN 0.465 nan 8.250 nan 0.000 0.446 84 A N 1.389 124.245 122.820 0.059 0.000 1.835 84 A HA -0.109 4.211 4.320 0.001 0.000 0.215 84 A C 2.147 179.791 177.584 0.100 0.000 1.199 84 A CA 1.351 53.429 52.037 0.068 0.000 0.615 84 A CB -1.080 17.966 19.000 0.077 0.000 0.838 84 A HN 0.378 nan 8.150 nan 0.000 0.444 85 F N 0.863 120.840 119.950 0.045 0.000 2.027 85 F HA -0.340 4.187 4.527 0.000 0.000 0.297 85 F C 2.728 178.639 175.800 0.185 0.000 1.129 85 F CA 2.660 60.724 58.000 0.106 0.000 1.195 85 F CB -0.621 38.465 39.000 0.143 0.000 0.960 85 F HN 0.375 nan 8.300 nan 0.000 0.485 86 Q N -0.465 119.557 119.800 0.371 0.000 2.242 86 Q HA -0.314 4.026 4.340 0.001 0.000 0.211 86 Q C 1.738 177.932 176.000 0.323 0.000 0.992 86 Q CA 1.971 57.988 55.803 0.358 0.000 0.889 86 Q CB -0.578 27.982 28.738 -0.296 0.000 0.913 86 Q HN 0.480 nan 8.270 nan 0.000 0.422 87 D N 0.363 120.823 120.400 0.100 0.000 2.221 87 D HA -0.121 4.519 4.640 0.001 0.000 0.204 87 D C 1.433 177.705 176.300 -0.047 0.000 0.982 87 D CA 1.076 55.095 54.000 0.031 0.000 0.857 87 D CB 0.029 40.827 40.800 -0.003 0.000 0.934 87 D HN 0.230 nan 8.370 nan 0.000 0.475 88 K N -0.480 119.839 120.400 -0.135 0.000 2.148 88 K HA 0.019 4.339 4.320 0.001 0.000 0.204 88 K C 0.573 177.001 176.600 -0.287 0.000 1.050 88 K CA 0.515 56.645 56.287 -0.263 0.000 0.942 88 K CB 0.204 32.418 32.500 -0.477 0.000 0.724 88 K HN 0.174 nan 8.250 nan 0.000 0.446 89 L N 0.815 121.936 121.223 -0.170 0.000 2.360 89 L HA 0.274 4.615 4.340 0.001 0.000 0.271 89 L C -0.115 176.607 176.870 -0.247 0.000 1.057 89 L CA -1.145 53.519 54.840 -0.293 0.000 0.803 89 L CB 0.260 42.048 42.059 -0.451 0.000 1.207 89 L HN -0.048 nan 8.230 nan 0.000 0.445 90 Y N 2.176 122.360 120.300 -0.194 0.000 2.526 90 Y HA 0.044 4.594 4.550 0.000 0.000 0.330 90 Y C -1.158 174.679 175.900 -0.105 0.000 1.156 90 Y CA -1.334 56.691 58.100 -0.124 0.000 1.419 90 Y CB -0.017 38.314 38.460 -0.214 0.000 1.250 90 Y HN 0.438 nan 8.280 nan 0.000 0.540 91 P HA -0.255 nan 4.420 nan 0.000 0.218 91 P C 1.345 178.798 177.300 0.255 0.000 1.148 91 P CA 1.614 64.900 63.100 0.310 0.000 0.822 91 P CB -0.215 31.640 31.700 0.260 0.000 0.784 92 F N 0.820 120.863 119.950 0.154 0.000 2.502 92 F HA -0.011 4.516 4.527 0.000 0.000 0.298 92 F C 1.808 177.626 175.800 0.029 0.000 1.111 92 F CA 1.421 59.466 58.000 0.076 0.000 1.445 92 F CB -1.964 37.053 39.000 0.029 0.000 1.081 92 F HN -0.114 nan 8.300 nan 0.000 0.558 93 T N -3.898 110.237 114.554 -0.698 0.000 3.014 93 T HA -0.112 4.238 4.350 0.001 0.000 0.263 93 T C 1.543 176.050 174.700 -0.322 0.000 1.078 93 T CA 0.753 62.461 62.100 -0.653 0.000 1.135 93 T CB -1.077 67.329 68.868 -0.771 0.000 0.895 93 T HN 0.569 nan 8.240 nan 0.000 0.480 94 W N 1.714 122.939 121.300 -0.125 0.000 2.518 94 W HA 0.136 4.797 4.660 0.001 0.000 0.273 94 W C 1.843 178.344 176.519 -0.031 0.000 1.247 94 W CA -0.102 57.211 57.345 -0.054 0.000 1.288 94 W CB 0.114 29.567 29.460 -0.011 0.000 1.107 94 W HN 0.190 nan 8.180 nan 0.000 0.586 95 D N -0.045 120.479 120.400 0.207 0.000 2.224 95 D HA -0.086 4.555 4.640 0.001 0.000 0.205 95 D C 2.162 178.518 176.300 0.093 0.000 0.965 95 D CA 1.317 55.409 54.000 0.153 0.000 0.852 95 D CB -0.443 40.449 40.800 0.153 0.000 0.947 95 D HN 0.105 nan 8.370 nan 0.000 0.494 96 A N 0.555 123.365 122.820 -0.016 0.000 1.930 96 A HA -0.100 4.220 4.320 0.001 0.000 0.217 96 A C 1.903 179.455 177.584 -0.054 0.000 1.175 96 A CA 1.306 53.225 52.037 -0.197 0.000 0.627 96 A CB -0.273 18.402 19.000 -0.542 0.000 0.815 96 A HN 0.203 nan 8.150 nan 0.000 0.443 97 V N -2.903 117.014 119.914 0.005 0.000 3.110 97 V HA 0.409 4.529 4.120 0.001 0.000 0.368 97 V C 0.378 176.567 176.094 0.160 0.000 1.332 97 V CA -0.360 61.980 62.300 0.067 0.000 1.287 97 V CB -0.907 30.905 31.823 -0.018 0.000 1.277 97 V HN 0.369 nan 8.190 nan 0.000 0.502 98 R N 1.026 121.634 120.500 0.180 0.000 2.239 98 R HA 0.378 4.719 4.340 0.001 0.000 0.332 98 R C -1.519 174.928 176.300 0.245 0.000 0.988 98 R CA -0.784 55.428 56.100 0.187 0.000 0.859 98 R CB 0.969 31.358 30.300 0.149 0.000 1.148 98 R HN 0.510 nan 8.270 nan 0.000 0.482 99 Y N 5.090 125.450 120.300 0.100 0.000 2.504 99 Y HA 0.169 4.720 4.550 0.001 0.000 0.339 99 Y C -0.278 175.663 175.900 0.068 0.000 0.974 99 Y CA -0.702 57.453 58.100 0.093 0.000 1.232 99 Y CB 0.184 38.703 38.460 0.098 0.000 1.108 99 Y HN 0.848 nan 8.280 nan 0.000 0.509 100 N N 4.240 122.825 118.700 -0.191 0.000 2.756 100 N HA -0.238 4.502 4.740 0.001 0.000 0.248 100 N C 0.910 176.376 175.510 -0.075 0.000 1.062 100 N CA 0.471 53.394 53.050 -0.212 0.000 0.696 100 N CB -1.023 37.230 38.487 -0.391 0.000 0.946 100 N HN 1.137 nan 8.380 nan 0.000 0.548 101 G N -0.732 108.062 108.800 -0.009 0.000 2.640 101 G HA2 -0.409 3.551 3.960 0.001 0.000 0.226 101 G HA3 -0.409 3.551 3.960 0.001 0.000 0.226 101 G C 0.188 175.100 174.900 0.019 0.000 1.222 101 G CA 0.837 45.940 45.100 0.005 0.000 0.729 101 G HN 0.480 nan 8.290 nan 0.000 0.516 102 K N 0.809 121.226 120.400 0.029 0.000 2.336 102 K HA 0.622 4.942 4.320 0.001 0.000 0.262 102 K C 0.174 176.820 176.600 0.076 0.000 0.992 102 K CA 0.045 56.358 56.287 0.045 0.000 0.927 102 K CB 0.754 33.295 32.500 0.069 0.000 0.956 102 K HN 0.302 nan 8.250 nan 0.000 0.495 103 L N 3.025 124.272 121.223 0.040 0.000 2.305 103 L HA 0.315 4.656 4.340 0.001 0.000 0.284 103 L C 0.180 177.081 176.870 0.050 0.000 1.013 103 L CA -0.552 54.318 54.840 0.050 0.000 0.819 103 L CB 0.959 42.997 42.059 -0.034 0.000 1.227 103 L HN 0.687 nan 8.230 nan 0.000 0.417 104 I N 0.668 121.304 120.570 0.110 0.000 4.009 104 I HA 0.689 4.859 4.170 0.001 0.000 0.331 104 I C 0.295 176.505 176.117 0.154 0.000 1.462 104 I CA -0.138 61.246 61.300 0.140 0.000 1.117 104 I CB 0.570 38.706 38.000 0.228 0.000 1.091 104 I HN 0.434 nan 8.210 nan 0.000 0.410 105 A N -0.198 122.632 122.820 0.017 0.000 2.549 105 A HA 0.679 5.000 4.320 0.001 0.000 0.291 105 A C -2.066 175.431 177.584 -0.144 0.000 1.034 105 A CA -0.531 51.464 52.037 -0.070 0.000 0.655 105 A CB 0.483 19.363 19.000 -0.200 0.000 1.299 105 A HN 0.084 nan 8.150 nan 0.000 0.427 106 Y N 0.699 120.975 120.300 -0.040 0.000 2.335 106 Y HA 0.485 5.036 4.550 0.001 0.000 0.339 106 Y C -2.247 173.502 175.900 -0.252 0.000 0.987 106 Y CA -2.058 55.995 58.100 -0.077 0.000 1.140 106 Y CB 1.246 39.688 38.460 -0.029 0.000 1.173 106 Y HN 0.366 nan 8.280 nan 0.000 0.486 107 P HA 0.085 nan 4.420 nan 0.000 0.271 107 P C 0.130 177.329 177.300 -0.169 0.000 1.220 107 P CA 0.219 63.137 63.100 -0.304 0.000 0.768 107 P CB 1.022 32.409 31.700 -0.522 0.000 0.848 108 I N 1.435 121.963 120.570 -0.070 0.000 3.194 108 I HA 0.316 4.486 4.170 0.001 0.000 0.271 108 I C 0.890 177.026 176.117 0.032 0.000 1.150 108 I CA 0.536 61.853 61.300 0.029 0.000 1.440 108 I CB -0.682 37.421 38.000 0.171 0.000 1.276 108 I HN 0.284 nan 8.210 nan 0.000 0.457 109 A N 0.600 123.437 122.820 0.029 0.000 2.574 109 A HA 0.632 4.952 4.320 0.001 0.000 0.297 109 A C -1.185 176.431 177.584 0.054 0.000 1.062 109 A CA -0.367 51.702 52.037 0.053 0.000 0.686 109 A CB 1.573 20.623 19.000 0.083 0.000 1.285 109 A HN -0.151 nan 8.150 nan 0.000 0.403 110 V N 2.183 122.144 119.914 0.079 0.000 2.364 110 V HA 0.347 4.468 4.120 0.001 0.000 0.272 110 V C -0.038 176.146 176.094 0.151 0.000 1.036 110 V CA -0.157 62.218 62.300 0.126 0.000 0.880 110 V CB 0.637 32.564 31.823 0.172 0.000 0.991 110 V HN 0.879 nan 8.190 nan 0.000 0.460 111 E N 3.353 123.668 120.200 0.192 0.000 2.191 111 E HA 0.832 5.182 4.350 0.001 0.000 0.274 111 E C -0.352 176.407 176.600 0.265 0.000 0.948 111 E CA -0.633 55.914 56.400 0.244 0.000 0.802 111 E CB 2.227 32.148 29.700 0.369 0.000 1.137 111 E HN 0.812 nan 8.360 nan 0.000 0.397 112 A N 2.778 125.719 122.820 0.202 0.000 2.547 112 A HA 0.443 4.764 4.320 0.001 0.000 0.297 112 A C -1.071 176.556 177.584 0.071 0.000 1.056 112 A CA -0.736 51.397 52.037 0.159 0.000 0.688 112 A CB 0.843 19.916 19.000 0.122 0.000 1.282 112 A HN 0.548 nan 8.150 nan 0.000 0.400 113 L N 1.397 122.628 121.223 0.013 0.000 2.439 113 L HA 0.511 4.852 4.340 0.001 0.000 0.269 113 L C 0.652 177.518 176.870 -0.006 0.000 1.179 113 L CA 0.077 54.896 54.840 -0.036 0.000 0.828 113 L CB 1.378 43.373 42.059 -0.107 0.000 1.106 113 L HN 0.741 nan 8.230 nan 0.000 0.467 114 S N 1.623 117.327 115.700 0.007 0.000 2.661 114 S HA 0.499 4.969 4.470 0.001 0.000 0.285 114 S C -1.004 173.599 174.600 0.005 0.000 1.138 114 S CA -0.637 57.582 58.200 0.031 0.000 0.855 114 S CB 1.946 65.209 63.200 0.105 0.000 1.136 114 S HN 0.397 nan 8.310 nan 0.000 0.484 115 L N 3.058 124.278 121.223 -0.004 0.000 2.261 115 L HA 0.514 4.854 4.340 0.001 0.000 0.289 115 L C -1.346 175.572 176.870 0.080 0.000 1.059 115 L CA -0.209 54.619 54.840 -0.021 0.000 0.816 115 L CB -0.049 41.959 42.059 -0.085 0.000 1.191 115 L HN 0.614 nan 8.230 nan 0.000 0.431 116 I N 6.488 127.065 120.570 0.012 0.000 2.321 116 I HA 0.251 4.421 4.170 0.001 0.000 0.291 116 I C -0.603 175.557 176.117 0.072 0.000 0.998 116 I CA -0.691 60.598 61.300 -0.018 0.000 1.227 116 I CB 0.978 38.794 38.000 -0.307 0.000 1.368 116 I HN 0.468 nan 8.210 nan 0.000 0.466 117 Y N 4.312 124.681 120.300 0.115 0.000 2.602 117 Y HA 0.521 5.072 4.550 0.002 0.000 0.342 117 Y C -0.518 175.618 175.900 0.393 0.000 1.029 117 Y CA -1.707 56.544 58.100 0.252 0.000 1.080 117 Y CB 0.720 39.238 38.460 0.097 0.000 1.284 117 Y HN 0.410 nan 8.280 nan 0.000 0.485 118 N N 2.236 121.157 118.700 0.368 0.000 2.437 118 N HA 0.132 4.872 4.740 0.001 0.000 0.243 118 N C 0.292 175.863 175.510 0.101 0.000 1.041 118 N CA -0.051 53.058 53.050 0.098 0.000 0.940 118 N CB 0.931 39.392 38.487 -0.044 0.000 1.133 118 N HN 0.842 nan 8.380 nan 0.000 0.506 119 K N 1.871 122.254 120.400 -0.029 0.000 2.152 119 K HA -0.132 4.189 4.320 0.001 0.000 0.206 119 K C 0.356 176.984 176.600 0.047 0.000 1.048 119 K CA 1.182 57.488 56.287 0.031 0.000 0.933 119 K CB 0.340 32.792 32.500 -0.080 0.000 0.721 119 K HN 0.533 nan 8.250 nan 0.000 0.447 120 D N 0.776 121.180 120.400 0.007 0.000 2.103 120 D HA -0.086 4.554 4.640 0.001 0.000 0.199 120 D C 2.030 178.340 176.300 0.016 0.000 0.978 120 D CA 0.985 54.985 54.000 0.001 0.000 0.829 120 D CB -0.136 40.650 40.800 -0.023 0.000 0.981 120 D HN 0.122 nan 8.370 nan 0.000 0.464 121 L N -0.466 120.769 121.223 0.020 0.000 2.068 121 L HA -0.029 4.312 4.340 0.001 0.000 0.204 121 L C 0.716 177.619 176.870 0.055 0.000 1.076 121 L CA 0.509 55.366 54.840 0.028 0.000 0.753 121 L CB -0.037 42.034 42.059 0.021 0.000 0.910 121 L HN -0.024 nan 8.230 nan 0.000 0.439 122 L N 1.222 122.509 121.223 0.107 0.000 2.506 122 L HA 0.281 4.621 4.340 0.001 0.000 0.247 122 L C -1.563 175.413 176.870 0.176 0.000 1.141 122 L CA -1.528 53.386 54.840 0.123 0.000 0.973 122 L CB 0.711 42.859 42.059 0.148 0.000 1.319 122 L HN -0.175 nan 8.230 nan 0.000 0.455 123 P HA -0.036 nan 4.420 nan 0.000 0.222 123 P C -0.235 177.096 177.300 0.053 0.000 1.153 123 P CA 0.834 64.002 63.100 0.114 0.000 0.798 123 P CB 0.349 32.081 31.700 0.054 0.000 0.796 124 N N 1.534 120.226 118.700 -0.014 0.000 2.816 124 N HA 0.228 4.969 4.740 0.001 0.000 0.236 124 N C -2.441 172.980 175.510 -0.149 0.000 1.076 124 N CA -1.560 51.441 53.050 -0.082 0.000 0.902 124 N CB 0.453 38.908 38.487 -0.054 0.000 1.149 124 N HN 0.244 nan 8.380 nan 0.000 0.506 125 P HA 0.168 nan 4.420 nan 0.000 0.268 125 P C -2.422 174.719 177.300 -0.266 0.000 1.204 125 P CA -0.775 62.086 63.100 -0.398 0.000 0.768 125 P CB 0.078 31.242 31.700 -0.894 0.000 0.842 126 P HA 0.058 nan 4.420 nan 0.000 0.266 126 P C 0.527 177.709 177.300 -0.197 0.000 1.195 126 P CA 0.094 63.094 63.100 -0.165 0.000 0.768 126 P CB 0.901 32.515 31.700 -0.144 0.000 0.838 127 K N 0.392 120.702 120.400 -0.150 0.000 2.348 127 K HA 0.096 4.416 4.320 0.001 0.000 0.194 127 K C 0.859 177.382 176.600 -0.128 0.000 1.052 127 K CA 0.768 56.969 56.287 -0.144 0.000 1.004 127 K CB 0.316 32.753 32.500 -0.105 0.000 0.873 127 K HN 0.650 nan 8.250 nan 0.000 0.523 128 T N -3.794 110.703 114.554 -0.095 0.000 2.932 128 T HA 0.277 4.628 4.350 0.001 0.000 0.289 128 T C 0.676 175.359 174.700 -0.027 0.000 1.039 128 T CA -0.850 61.231 62.100 -0.031 0.000 1.024 128 T CB 1.205 70.089 68.868 0.026 0.000 1.090 128 T HN 0.110 nan 8.240 nan 0.000 0.496 129 W N 0.561 121.833 121.300 -0.047 0.000 2.418 129 W HA 0.108 4.769 4.660 0.001 0.000 0.292 129 W C 2.230 178.829 176.519 0.133 0.000 1.213 129 W CA 0.611 57.909 57.345 -0.079 0.000 1.283 129 W CB -0.140 29.016 29.460 -0.507 0.000 1.119 129 W HN 0.836 nan 8.180 nan 0.000 0.542 130 E N 0.265 120.657 120.200 0.320 0.000 2.219 130 E HA -0.254 4.096 4.350 0.001 0.000 0.198 130 E C 1.712 178.489 176.600 0.295 0.000 0.998 130 E CA 1.665 58.304 56.400 0.399 0.000 0.818 130 E CB -0.335 29.508 29.700 0.238 0.000 0.741 130 E HN 0.484 nan 8.360 nan 0.000 0.477 131 E N 0.151 120.460 120.200 0.181 0.000 2.465 131 E HA 0.010 4.360 4.350 0.001 0.000 0.191 131 E C 1.527 178.169 176.600 0.070 0.000 1.053 131 E CA 0.001 56.459 56.400 0.096 0.000 0.869 131 E CB 0.045 29.767 29.700 0.037 0.000 0.977 131 E HN 0.297 nan 8.360 nan 0.000 0.483 132 I N 1.409 122.062 120.570 0.138 0.000 2.333 132 I HA -0.066 4.104 4.170 0.001 0.000 0.246 132 I C -0.639 175.440 176.117 -0.062 0.000 1.106 132 I CA 0.304 61.651 61.300 0.078 0.000 1.411 132 I CB -0.741 37.383 38.000 0.208 0.000 1.082 132 I HN 0.101 nan 8.210 nan 0.000 0.420 133 P HA -0.168 nan 4.420 nan 0.000 0.216 133 P C 1.300 178.343 177.300 -0.427 0.000 1.150 133 P CA 1.624 64.411 63.100 -0.522 0.000 0.837 133 P CB -0.002 31.576 31.700 -0.204 0.000 0.786 134 A N -1.089 121.653 122.820 -0.130 0.000 2.016 134 A HA -0.073 4.248 4.320 0.001 0.000 0.217 134 A C 2.052 179.607 177.584 -0.049 0.000 1.162 134 A CA 0.871 52.877 52.037 -0.051 0.000 0.662 134 A CB -1.446 17.555 19.000 0.001 0.000 0.812 134 A HN 0.164 nan 8.150 nan 0.000 0.450 135 L N -0.067 121.120 121.223 -0.060 0.000 2.109 135 L HA -0.075 4.265 4.340 0.001 0.000 0.207 135 L C 1.753 178.604 176.870 -0.032 0.000 1.086 135 L CA 2.553 57.372 54.840 -0.034 0.000 0.760 135 L CB -0.384 41.659 42.059 -0.026 0.000 0.910 135 L HN 0.392 nan 8.230 nan 0.000 0.437 136 D N -0.863 119.487 120.400 -0.083 0.000 2.224 136 D HA -0.178 4.462 4.640 0.001 0.000 0.205 136 D C 2.169 178.502 176.300 0.056 0.000 0.965 136 D CA 0.855 54.845 54.000 -0.017 0.000 0.852 136 D CB 0.064 40.843 40.800 -0.035 0.000 0.947 136 D HN 0.229 nan 8.370 nan 0.000 0.494 137 K N 0.273 120.697 120.400 0.039 0.000 2.057 137 K HA -0.172 4.149 4.320 0.001 0.000 0.207 137 K C 2.002 178.638 176.600 0.059 0.000 1.049 137 K CA 1.119 57.468 56.287 0.104 0.000 0.931 137 K CB -0.028 32.533 32.500 0.103 0.000 0.714 137 K HN 0.241 nan 8.250 nan 0.000 0.440 138 E N 0.591 120.811 120.200 0.033 0.000 2.072 138 E HA -0.166 4.184 4.350 0.001 0.000 0.190 138 E C 2.061 178.676 176.600 0.026 0.000 0.982 138 E CA 0.770 57.185 56.400 0.025 0.000 0.803 138 E CB 0.060 29.769 29.700 0.015 0.000 0.755 138 E HN 0.243 nan 8.360 nan 0.000 0.453 139 L N 0.661 121.901 121.223 0.029 0.000 2.109 139 L HA -0.111 4.230 4.340 0.001 0.000 0.207 139 L C 2.573 179.464 176.870 0.035 0.000 1.086 139 L CA 0.686 55.544 54.840 0.029 0.000 0.760 139 L CB -0.238 41.841 42.059 0.033 0.000 0.910 139 L HN -0.057 nan 8.230 nan 0.000 0.437 140 K N 0.484 120.913 120.400 0.049 0.000 2.218 140 K HA -0.111 4.209 4.320 0.001 0.000 0.205 140 K C 1.929 178.549 176.600 0.033 0.000 1.046 140 K CA 1.405 57.721 56.287 0.048 0.000 0.933 140 K CB -0.510 32.031 32.500 0.069 0.000 0.728 140 K HN 0.296 nan 8.250 nan 0.000 0.454 141 A N 0.595 123.433 122.820 0.030 0.000 2.235 141 A HA -0.036 4.284 4.320 0.001 0.000 0.208 141 A C 1.423 179.016 177.584 0.016 0.000 1.172 141 A CA 0.784 52.834 52.037 0.022 0.000 0.786 141 A CB -0.039 18.974 19.000 0.022 0.000 0.804 141 A HN 0.210 nan 8.150 nan 0.000 0.479 142 K N -1.741 118.669 120.400 0.015 0.000 2.374 142 K HA 0.310 4.630 4.320 0.001 0.000 0.202 142 K C 1.039 177.644 176.600 0.008 0.000 1.040 142 K CA 0.429 56.722 56.287 0.010 0.000 1.085 142 K CB 0.542 33.048 32.500 0.009 0.000 0.873 142 K HN 0.491 nan 8.250 nan 0.000 0.539 143 G N 1.466 110.272 108.800 0.011 0.000 2.217 143 G HA2 -0.234 3.726 3.960 0.001 0.000 0.246 143 G HA3 -0.234 3.726 3.960 0.001 0.000 0.246 143 G C 0.298 175.204 174.900 0.010 0.000 0.990 143 G CA 0.135 45.240 45.100 0.008 0.000 0.627 143 G HN 0.046 nan 8.290 nan 0.000 0.522 144 K N 0.463 120.871 120.400 0.013 0.000 2.362 144 K HA 0.781 5.102 4.320 0.001 0.000 0.245 144 K C 0.273 176.892 176.600 0.031 0.000 1.040 144 K CA -0.079 56.217 56.287 0.015 0.000 0.961 144 K CB 1.055 33.562 32.500 0.012 0.000 1.252 144 K HN 0.256 nan 8.250 nan 0.000 0.503 145 S N -1.376 114.348 115.700 0.039 0.000 2.570 145 S HA 0.604 5.075 4.470 0.001 0.000 0.286 145 S C 0.284 174.927 174.600 0.072 0.000 1.099 145 S CA -0.132 58.104 58.200 0.060 0.000 0.913 145 S CB 1.577 64.814 63.200 0.062 0.000 1.085 145 S HN 0.502 nan 8.310 nan 0.000 0.480 146 A N 2.340 125.208 122.820 0.080 0.000 1.861 146 A HA 0.504 4.825 4.320 0.001 0.000 0.212 146 A C 0.311 177.961 177.584 0.111 0.000 1.199 146 A CA 0.777 52.861 52.037 0.077 0.000 0.613 146 A CB -0.346 18.683 19.000 0.049 0.000 0.846 146 A HN 0.875 nan 8.150 nan 0.000 0.446 147 L N -1.686 119.618 121.223 0.135 0.000 2.466 147 L HA 0.759 5.099 4.340 0.001 0.000 0.258 147 L C -1.377 175.607 176.870 0.190 0.000 0.973 147 L CA -0.221 54.729 54.840 0.183 0.000 0.826 147 L CB 1.957 44.145 42.059 0.214 0.000 1.372 147 L HN 0.314 nan 8.230 nan 0.000 0.409 148 M N 5.300 125.030 119.600 0.216 0.000 2.274 148 M HA 0.463 4.943 4.480 0.001 0.000 0.272 148 M C -1.786 174.608 176.300 0.156 0.000 1.053 148 M CA -0.257 55.112 55.300 0.115 0.000 0.978 148 M CB 1.852 34.489 32.600 0.063 0.000 1.836 148 M HN 0.626 nan 8.290 nan 0.000 0.484 149 F N 0.595 120.532 119.950 -0.021 0.000 2.664 149 F HA 0.639 5.166 4.527 -0.000 0.000 0.317 149 F C -0.385 175.305 175.800 -0.182 0.000 1.108 149 F CA -1.333 56.592 58.000 -0.125 0.000 0.957 149 F CB 0.731 39.718 39.000 -0.021 0.000 1.365 149 F HN 0.466 nan 8.300 nan 0.000 0.475 150 N N 1.714 120.236 118.700 -0.296 0.000 2.416 150 N HA 0.111 4.851 4.740 0.001 0.000 0.271 150 N C 0.199 175.678 175.510 -0.052 0.000 1.245 150 N CA 0.123 52.973 53.050 -0.334 0.000 0.940 150 N CB 0.278 38.363 38.487 -0.670 0.000 1.175 150 N HN 0.806 nan 8.380 nan 0.000 0.483 151 L N 1.913 123.077 121.223 -0.098 0.000 2.509 151 L HA 0.042 4.382 4.340 0.001 0.000 0.222 151 L C 1.484 178.430 176.870 0.126 0.000 1.123 151 L CA 0.242 55.090 54.840 0.013 0.000 0.856 151 L CB -0.073 41.913 42.059 -0.122 0.000 0.985 151 L HN 0.496 nan 8.230 nan 0.000 0.456 152 Q N 0.086 119.953 119.800 0.112 0.000 2.436 152 Q HA 0.048 4.388 4.340 0.001 0.000 0.209 152 Q C 0.092 176.218 176.000 0.211 0.000 0.965 152 Q CA 0.750 56.635 55.803 0.137 0.000 0.910 152 Q CB 0.156 28.956 28.738 0.103 0.000 0.980 152 Q HN 0.349 nan 8.270 nan 0.000 0.491 153 E N 0.797 121.199 120.200 0.336 0.000 2.185 153 E HA 0.175 4.525 4.350 0.001 0.000 0.261 153 E C -1.831 175.039 176.600 0.449 0.000 0.879 153 E CA -2.093 54.534 56.400 0.379 0.000 0.756 153 E CB 1.958 31.966 29.700 0.515 0.000 1.152 153 E HN -0.131 nan 8.360 nan 0.000 0.416 154 P HA -0.234 nan 4.420 nan 0.000 0.217 154 P C 1.409 179.025 177.300 0.526 0.000 1.148 154 P CA 1.129 64.493 63.100 0.441 0.000 0.834 154 P CB 0.119 32.111 31.700 0.487 0.000 0.783 155 Y N 0.339 120.698 120.300 0.098 0.000 2.181 155 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 155 Y C 2.052 178.000 175.900 0.079 0.000 1.179 155 Y CA 1.697 59.797 58.100 -0.000 0.000 1.179 155 Y CB -1.157 37.047 38.460 -0.426 0.000 0.973 155 Y HN -0.206 nan 8.280 nan 0.000 0.519 156 F N -0.664 119.524 119.950 0.396 0.000 2.325 156 F HA -0.099 4.429 4.527 0.001 0.000 0.299 156 F C 2.543 178.475 175.800 0.220 0.000 1.090 156 F CA 1.613 59.788 58.000 0.293 0.000 1.392 156 F CB -0.769 38.526 39.000 0.491 0.000 1.053 156 F HN 0.153 nan 8.300 nan 0.000 0.521 157 T N -4.032 110.820 114.554 0.496 0.000 3.037 157 T HA -0.128 4.223 4.350 0.001 0.000 0.251 157 T C 1.869 176.684 174.700 0.193 0.000 1.079 157 T CA -0.140 62.167 62.100 0.346 0.000 1.067 157 T CB -0.739 68.353 68.868 0.372 0.000 0.948 157 T HN 0.487 nan 8.240 nan 0.000 0.496 158 W N 3.024 124.405 121.300 0.135 0.000 2.305 158 W HA -0.102 4.558 4.660 0.000 0.000 0.308 158 W C -1.685 174.814 176.519 -0.032 0.000 1.226 158 W CA 1.408 58.803 57.345 0.084 0.000 1.253 158 W CB -1.110 28.483 29.460 0.222 0.000 1.146 158 W HN 0.302 nan 8.180 nan 0.000 0.507 159 P HA -0.238 nan 4.420 nan 0.000 0.216 159 P C 2.113 179.285 177.300 -0.215 0.000 1.153 159 P CA 1.683 64.710 63.100 -0.121 0.000 0.858 159 P CB -0.554 31.148 31.700 0.002 0.000 0.789 160 L N -1.022 120.041 121.223 -0.268 0.000 2.056 160 L HA -0.108 4.233 4.340 0.001 0.000 0.207 160 L C 2.244 178.802 176.870 -0.520 0.000 1.078 160 L CA 1.698 56.216 54.840 -0.537 0.000 0.749 160 L CB -0.714 40.803 42.059 -0.903 0.000 0.901 160 L HN -0.064 nan 8.230 nan 0.000 0.433 161 I N 0.068 120.334 120.570 -0.507 0.000 2.226 161 I HA -0.256 3.914 4.170 0.001 0.000 0.245 161 I C 2.648 178.373 176.117 -0.653 0.000 1.100 161 I CA 1.208 62.179 61.300 -0.549 0.000 1.374 161 I CB -0.329 37.308 38.000 -0.605 0.000 1.057 161 I HN 0.260 nan 8.210 nan 0.000 0.413 162 A N 0.430 122.724 122.820 -0.878 0.000 2.016 162 A HA 0.054 4.375 4.320 0.001 0.000 0.217 162 A C 2.527 179.942 177.584 -0.283 0.000 1.162 162 A CA 1.128 52.764 52.037 -0.669 0.000 0.662 162 A CB -0.568 17.966 19.000 -0.776 0.000 0.812 162 A HN 0.384 nan 8.150 nan 0.000 0.450 163 A N 0.368 123.062 122.820 -0.210 0.000 1.881 163 A HA -0.295 4.026 4.320 0.001 0.000 0.219 163 A C 1.750 179.336 177.584 0.003 0.000 1.215 163 A CA 2.355 54.367 52.037 -0.041 0.000 0.648 163 A CB -0.646 18.391 19.000 0.063 0.000 0.832 163 A HN 0.446 nan 8.150 nan 0.000 0.455 164 D N -2.884 117.540 120.400 0.039 0.000 2.342 164 D HA 0.364 5.004 4.640 0.001 0.000 0.221 164 D C 0.920 177.210 176.300 -0.017 0.000 1.101 164 D CA 1.165 55.159 54.000 -0.010 0.000 0.837 164 D CB 0.152 40.926 40.800 -0.044 0.000 0.938 164 D HN 0.504 nan 8.370 nan 0.000 0.508 165 G N -1.274 107.512 108.800 -0.023 0.000 3.382 165 G HA2 -0.051 3.910 3.960 0.001 0.000 0.214 165 G HA3 -0.051 3.910 3.960 0.001 0.000 0.214 165 G C 0.845 175.772 174.900 0.046 0.000 1.025 165 G CA -0.138 44.975 45.100 0.023 0.000 0.869 165 G HN 0.480 nan 8.290 nan 0.000 0.458 166 G N 0.299 109.038 108.800 -0.102 0.000 2.647 166 G HA2 0.573 4.534 3.960 0.001 0.000 0.234 166 G HA3 0.573 4.534 3.960 0.001 0.000 0.234 166 G C -0.201 174.712 174.900 0.023 0.000 1.252 166 G CA 1.019 46.015 45.100 -0.173 0.000 0.846 166 G HN 1.681 nan 8.290 nan 0.000 0.589 167 Y N -3.124 117.266 120.300 0.150 0.000 2.677 167 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 167 Y C 0.539 176.662 175.900 0.371 0.000 1.196 167 Y CA -0.673 57.624 58.100 0.329 0.000 1.059 167 Y CB 0.569 39.131 38.460 0.169 0.000 1.315 167 Y HN 0.726 nan 8.280 nan 0.000 0.455 168 A N 1.029 124.039 122.820 0.317 0.000 1.878 168 A HA 0.470 4.791 4.320 0.001 0.000 0.215 168 A C -0.487 176.791 177.584 -0.510 0.000 1.310 168 A CA 0.948 52.704 52.037 -0.468 0.000 0.612 168 A CB -0.290 17.995 19.000 -1.192 0.000 0.989 168 A HN 0.531 nan 8.150 nan 0.000 0.472 169 F N -0.590 119.460 119.950 0.167 0.000 2.529 169 F HA 0.553 5.080 4.527 0.001 0.000 0.320 169 F C -0.020 176.032 175.800 0.420 0.000 1.118 169 F CA -1.099 57.058 58.000 0.261 0.000 0.915 169 F CB 1.801 40.833 39.000 0.053 0.000 1.161 169 F HN 0.060 nan 8.300 nan 0.000 0.445 170 K N 2.117 122.825 120.400 0.512 0.000 2.298 170 K HA 0.190 4.510 4.320 0.001 0.000 0.280 170 K C -1.557 175.209 176.600 0.276 0.000 1.032 170 K CA -0.079 56.336 56.287 0.213 0.000 0.958 170 K CB 0.296 32.841 32.500 0.075 0.000 0.978 170 K HN 0.567 nan 8.250 nan 0.000 0.472 171 Y N 3.152 123.458 120.300 0.011 0.000 2.341 171 Y HA 0.232 4.783 4.550 0.001 0.000 0.340 171 Y C 0.302 176.130 175.900 -0.121 0.000 0.997 171 Y CA -0.150 57.837 58.100 -0.187 0.000 1.149 171 Y CB 1.053 39.320 38.460 -0.322 0.000 1.171 171 Y HN 0.866 nan 8.280 nan 0.000 0.494 172 E N 2.665 122.590 120.200 -0.459 0.000 3.371 172 E HA 0.167 4.517 4.350 0.001 0.000 0.263 172 E C -0.523 175.875 176.600 -0.336 0.000 0.652 172 E CA -0.297 55.939 56.400 -0.274 0.000 1.779 172 E CB 0.215 29.813 29.700 -0.170 0.000 1.956 172 E HN 0.657 nan 8.360 nan 0.000 0.401 173 N N 0.842 119.408 118.700 -0.223 0.000 2.671 173 N HA 0.105 4.845 4.740 0.001 0.000 0.274 173 N C 0.460 175.831 175.510 -0.232 0.000 1.188 173 N CA 0.829 53.775 53.050 -0.173 0.000 1.065 173 N CB 0.273 38.703 38.487 -0.095 0.000 1.415 173 N HN 0.683 nan 8.380 nan 0.000 0.511 174 G N 1.667 110.270 108.800 -0.329 0.000 2.268 174 G HA2 -0.315 3.646 3.960 0.001 0.000 0.240 174 G HA3 -0.315 3.646 3.960 0.001 0.000 0.240 174 G C -0.117 174.487 174.900 -0.493 0.000 1.010 174 G CA 0.676 45.606 45.100 -0.283 0.000 0.618 174 G HN 0.816 nan 8.290 nan 0.000 0.516 175 K N -1.034 118.950 120.400 -0.694 0.000 2.439 175 K HA 0.723 5.043 4.320 0.001 0.000 0.260 175 K C -1.092 175.127 176.600 -0.635 0.000 1.032 175 K CA -1.319 54.643 56.287 -0.543 0.000 0.882 175 K CB 1.361 33.741 32.500 -0.200 0.000 1.420 175 K HN 0.011 nan 8.250 nan 0.000 0.455 176 Y N 0.826 121.037 120.300 -0.149 0.000 2.316 176 Y HA 0.104 4.654 4.550 0.001 0.000 0.331 176 Y C 0.053 175.928 175.900 -0.042 0.000 1.083 176 Y CA -0.101 57.997 58.100 -0.004 0.000 1.206 176 Y CB 1.026 39.528 38.460 0.071 0.000 1.195 176 Y HN 0.580 nan 8.280 nan 0.000 0.497 177 D N 4.926 125.439 120.400 0.188 0.000 2.365 177 D HA 0.045 4.685 4.640 0.001 0.000 0.237 177 D C 1.027 177.462 176.300 0.226 0.000 1.190 177 D CA -0.138 53.947 54.000 0.142 0.000 0.867 177 D CB 0.621 41.500 40.800 0.132 0.000 1.050 177 D HN 0.730 nan 8.370 nan 0.000 0.491 178 I N 1.019 121.645 120.570 0.093 0.000 3.176 178 I HA -0.056 4.115 4.170 0.001 0.000 0.275 178 I C 0.995 177.272 176.117 0.268 0.000 1.298 178 I CA 0.499 61.843 61.300 0.075 0.000 1.445 178 I CB 0.154 38.089 38.000 -0.109 0.000 1.075 178 I HN -0.038 nan 8.210 nan 0.000 0.482 179 K N 0.667 121.195 120.400 0.212 0.000 2.348 179 K HA 0.142 4.462 4.320 0.001 0.000 0.194 179 K C 0.087 176.811 176.600 0.208 0.000 1.052 179 K CA 0.362 56.761 56.287 0.185 0.000 1.004 179 K CB -0.130 32.441 32.500 0.119 0.000 0.873 179 K HN 0.289 nan 8.250 nan 0.000 0.523 180 D N 1.523 122.078 120.400 0.258 0.000 2.479 180 D HA 0.144 4.785 4.640 0.001 0.000 0.218 180 D C -1.022 175.504 176.300 0.378 0.000 1.131 180 D CA -0.234 53.934 54.000 0.281 0.000 0.916 180 D CB 0.372 41.329 40.800 0.262 0.000 1.022 180 D HN -0.305 nan 8.370 nan 0.000 0.515 181 V N 2.249 122.296 119.914 0.221 0.000 2.628 181 V HA 0.662 4.782 4.120 0.001 0.000 0.306 181 V C 1.168 177.092 176.094 -0.284 0.000 1.045 181 V CA -0.821 61.496 62.300 0.027 0.000 0.905 181 V CB 2.111 33.903 31.823 -0.051 0.000 0.997 181 V HN 0.589 nan 8.190 nan 0.000 0.436 182 G N 1.417 109.712 108.800 -0.843 0.000 4.098 182 G HA2 0.302 4.262 3.960 0.001 0.000 0.300 182 G HA3 0.302 4.262 3.960 0.001 0.000 0.300 182 G C 0.747 175.369 174.900 -0.464 0.000 1.187 182 G CA 0.530 44.880 45.100 -1.250 0.000 0.964 182 G HN 0.803 nan 8.290 nan 0.000 0.559 183 V N -3.190 116.622 119.914 -0.170 0.000 3.406 183 V HA 0.188 4.309 4.120 0.001 0.000 0.263 183 V C 0.996 177.065 176.094 -0.042 0.000 1.172 183 V CA 1.512 63.815 62.300 0.004 0.000 1.140 183 V CB 0.540 32.403 31.823 0.067 0.000 0.784 183 V HN 0.160 nan 8.190 nan 0.000 0.467 184 D N 1.112 121.465 120.400 -0.078 0.000 2.623 184 D HA 0.167 4.808 4.640 0.001 0.000 0.252 184 D C 0.392 176.662 176.300 -0.051 0.000 1.294 184 D CA -0.229 53.743 54.000 -0.047 0.000 0.824 184 D CB -0.148 40.637 40.800 -0.023 0.000 1.070 184 D HN 0.763 nan 8.370 nan 0.000 0.487 185 N N -0.527 118.125 118.700 -0.081 0.000 2.418 185 N HA 0.327 5.067 4.740 0.001 0.000 0.283 185 N C 1.354 176.850 175.510 -0.024 0.000 1.267 185 N CA -0.019 53.004 53.050 -0.045 0.000 0.975 185 N CB 0.039 38.501 38.487 -0.042 0.000 1.167 185 N HN -0.152 nan 8.380 nan 0.000 0.581 186 A N -0.852 121.965 122.820 -0.004 0.000 1.940 186 A HA 0.005 4.325 4.320 0.001 0.000 0.219 186 A C 1.999 179.584 177.584 0.001 0.000 1.176 186 A CA 1.936 53.974 52.037 0.001 0.000 0.631 186 A CB -1.669 17.334 19.000 0.006 0.000 0.814 186 A HN 0.791 nan 8.150 nan 0.000 0.446 187 G N -0.916 107.880 108.800 -0.006 0.000 2.421 187 G HA2 0.118 4.078 3.960 0.001 0.000 0.217 187 G HA3 0.118 4.078 3.960 0.001 0.000 0.217 187 G C 1.687 176.567 174.900 -0.034 0.000 1.143 187 G CA 1.196 46.292 45.100 -0.005 0.000 0.784 187 G HN 0.746 nan 8.290 nan 0.000 0.541 188 A N 1.168 123.941 122.820 -0.078 0.000 1.877 188 A HA 0.015 4.335 4.320 0.001 0.000 0.216 188 A C 2.295 179.835 177.584 -0.074 0.000 1.186 188 A CA 1.851 53.812 52.037 -0.126 0.000 0.620 188 A CB -0.316 18.611 19.000 -0.120 0.000 0.822 188 A HN 0.360 nan 8.150 nan 0.000 0.443 189 K N -0.221 120.160 120.400 -0.032 0.000 2.097 189 K HA -0.010 4.310 4.320 0.001 0.000 0.205 189 K C 2.301 178.915 176.600 0.023 0.000 1.050 189 K CA 1.030 57.313 56.287 -0.006 0.000 0.938 189 K CB -0.313 32.189 32.500 0.004 0.000 0.718 189 K HN 0.429 nan 8.250 nan 0.000 0.442 190 A N 1.501 124.359 122.820 0.062 0.000 1.877 190 A HA -0.083 4.237 4.320 0.001 0.000 0.216 190 A C 2.458 180.148 177.584 0.176 0.000 1.186 190 A CA 1.897 54.035 52.037 0.168 0.000 0.620 190 A CB -1.261 17.863 19.000 0.206 0.000 0.822 190 A HN 0.408 nan 8.150 nan 0.000 0.443 191 G N -0.228 108.597 108.800 0.043 0.000 2.459 191 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 191 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 191 G C 1.481 176.202 174.900 -0.299 0.000 1.183 191 G CA 1.263 46.157 45.100 -0.344 0.000 0.776 191 G HN 0.447 nan 8.290 nan 0.000 0.552 192 L N 0.877 122.009 121.223 -0.151 0.000 2.093 192 L HA 0.034 4.374 4.340 0.001 0.000 0.208 192 L C 2.926 179.768 176.870 -0.046 0.000 1.085 192 L CA 2.338 57.125 54.840 -0.090 0.000 0.755 192 L CB -1.045 40.989 42.059 -0.042 0.000 0.904 192 L HN 0.190 nan 8.230 nan 0.000 0.435 193 T N -0.626 113.923 114.554 -0.008 0.000 2.652 193 T HA -0.272 4.078 4.350 0.001 0.000 0.267 193 T C 1.671 176.388 174.700 0.028 0.000 1.039 193 T CA 2.028 64.142 62.100 0.024 0.000 1.153 193 T CB -0.567 68.340 68.868 0.066 0.000 0.863 193 T HN 0.422 nan 8.240 nan 0.000 0.428 194 F N 1.241 121.118 119.950 -0.121 0.000 2.154 194 F HA -0.117 4.410 4.527 0.000 0.000 0.301 194 F C 1.907 177.615 175.800 -0.153 0.000 1.087 194 F CA 0.899 58.812 58.000 -0.145 0.000 1.274 194 F CB -0.284 38.496 39.000 -0.367 0.000 1.009 194 F HN 0.082 nan 8.300 nan 0.000 0.485 195 L N -0.466 120.721 121.223 -0.061 0.000 2.109 195 L HA -0.065 4.276 4.340 0.001 0.000 0.207 195 L C 2.115 178.938 176.870 -0.079 0.000 1.086 195 L CA 1.331 56.131 54.840 -0.067 0.000 0.760 195 L CB -0.757 41.287 42.059 -0.026 0.000 0.910 195 L HN 0.025 nan 8.230 nan 0.000 0.437 196 V N -0.227 119.647 119.914 -0.066 0.000 2.427 196 V HA -0.245 3.875 4.120 0.001 0.000 0.248 196 V C 2.213 178.260 176.094 -0.078 0.000 1.051 196 V CA 1.825 64.093 62.300 -0.054 0.000 1.048 196 V CB -0.695 31.109 31.823 -0.032 0.000 0.666 196 V HN 0.429 nan 8.190 nan 0.000 0.456 197 D N -0.068 120.262 120.400 -0.117 0.000 2.117 197 D HA -0.116 4.524 4.640 0.001 0.000 0.197 197 D C 2.176 178.388 176.300 -0.148 0.000 0.987 197 D CA 1.054 54.973 54.000 -0.136 0.000 0.829 197 D CB -0.214 40.480 40.800 -0.175 0.000 0.961 197 D HN 0.288 nan 8.370 nan 0.000 0.460 198 L N 0.422 121.521 121.223 -0.207 0.000 2.012 198 L HA -0.185 4.155 4.340 0.001 0.000 0.210 198 L C 2.475 179.327 176.870 -0.029 0.000 1.073 198 L CA 0.935 55.725 54.840 -0.082 0.000 0.748 198 L CB -0.312 41.707 42.059 -0.067 0.000 0.891 198 L HN 0.090 nan 8.230 nan 0.000 0.431 199 I N 0.280 120.818 120.570 -0.053 0.000 2.142 199 I HA -0.342 3.828 4.170 0.001 0.000 0.240 199 I C 2.646 178.718 176.117 -0.075 0.000 1.078 199 I CA 1.748 63.016 61.300 -0.053 0.000 1.343 199 I CB -0.393 37.577 38.000 -0.050 0.000 1.046 199 I HN 0.340 nan 8.210 nan 0.000 0.405 200 K N 1.154 121.509 120.400 -0.075 0.000 2.211 200 K HA -0.177 4.144 4.320 0.001 0.000 0.204 200 K C 1.096 177.631 176.600 -0.108 0.000 1.047 200 K CA 2.099 58.341 56.287 -0.076 0.000 0.935 200 K CB -0.583 31.881 32.500 -0.060 0.000 0.728 200 K HN 0.420 nan 8.250 nan 0.000 0.452 201 N N 0.515 119.125 118.700 -0.149 0.000 2.314 201 N HA 0.060 4.800 4.740 0.001 0.000 0.200 201 N C -0.713 174.526 175.510 -0.451 0.000 1.135 201 N CA -0.309 52.583 53.050 -0.263 0.000 0.835 201 N CB 0.378 38.725 38.487 -0.233 0.000 0.989 201 N HN 0.019 nan 8.380 nan 0.000 0.478 202 K N 0.561 120.804 120.400 -0.261 0.000 3.077 202 K HA -0.217 4.104 4.320 0.001 0.000 0.264 202 K C -0.725 175.753 176.600 -0.204 0.000 1.008 202 K CA 0.745 56.912 56.287 -0.201 0.000 0.740 202 K CB -2.164 30.240 32.500 -0.159 0.000 1.273 202 K HN 0.644 nan 8.250 nan 0.000 0.477 203 H N -1.760 117.298 119.070 -0.019 0.000 2.542 203 H HA 0.392 4.948 4.556 0.000 0.000 0.283 203 H C 0.503 175.836 175.328 0.008 0.000 1.059 203 H CA 0.123 56.172 56.048 0.001 0.000 1.162 203 H CB 0.481 30.244 29.762 0.003 0.000 1.539 203 H HN 0.225 nan 8.280 nan 0.000 0.543 204 M N 0.157 119.799 119.600 0.069 0.000 2.755 204 M HA 0.204 4.685 4.480 0.001 0.000 0.276 204 M C -1.972 174.313 176.300 -0.025 0.000 1.129 204 M CA -0.565 54.747 55.300 0.020 0.000 0.832 204 M CB 1.869 34.477 32.600 0.014 0.000 1.700 204 M HN -0.046 nan 8.290 nan 0.000 0.518 205 N N 0.723 119.395 118.700 -0.047 0.000 2.372 205 N HA 0.668 5.408 4.740 0.001 0.000 0.291 205 N C 0.144 175.612 175.510 -0.069 0.000 1.024 205 N CA 0.148 53.168 53.050 -0.050 0.000 0.873 205 N CB 1.980 40.443 38.487 -0.039 0.000 1.206 205 N HN 0.698 nan 8.380 nan 0.000 0.486 206 A N 1.488 124.275 122.820 -0.054 0.000 2.216 206 A HA -0.125 4.195 4.320 0.001 0.000 0.214 206 A C 1.341 178.898 177.584 -0.044 0.000 1.160 206 A CA 1.117 53.123 52.037 -0.052 0.000 0.725 206 A CB -0.281 18.699 19.000 -0.033 0.000 0.784 206 A HN 0.838 nan 8.150 nan 0.000 0.472 207 D N -1.114 119.262 120.400 -0.041 0.000 2.367 207 D HA -0.022 4.618 4.640 0.001 0.000 0.207 207 D C 0.143 176.421 176.300 -0.037 0.000 1.034 207 D CA 0.488 54.471 54.000 -0.028 0.000 0.861 207 D CB -0.954 39.836 40.800 -0.017 0.000 0.943 207 D HN 0.140 nan 8.370 nan 0.000 0.515 208 T N 2.419 116.933 114.554 -0.068 0.000 2.891 208 T HA 0.164 4.515 4.350 0.001 0.000 0.296 208 T C 0.028 174.680 174.700 -0.080 0.000 1.025 208 T CA 0.600 62.648 62.100 -0.086 0.000 1.149 208 T CB 0.615 69.393 68.868 -0.150 0.000 1.007 208 T HN 0.448 nan 8.240 nan 0.000 0.528 209 D N 1.103 121.473 120.400 -0.049 0.000 2.801 209 D HA 0.176 4.816 4.640 0.001 0.000 0.277 209 D C 0.895 177.183 176.300 -0.021 0.000 1.125 209 D CA -0.902 53.090 54.000 -0.013 0.000 1.102 209 D CB 0.000 40.826 40.800 0.042 0.000 1.400 209 D HN 0.318 nan 8.370 nan 0.000 0.601 210 Y N 0.654 120.909 120.300 -0.075 0.000 2.114 210 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 210 Y C 2.538 178.428 175.900 -0.018 0.000 1.143 210 Y CA 2.516 60.573 58.100 -0.071 0.000 1.135 210 Y CB -0.417 38.039 38.460 -0.008 0.000 0.980 210 Y HN 0.323 nan 8.280 nan 0.000 0.499 211 S N 0.653 116.507 115.700 0.257 0.000 2.378 211 S HA -0.274 4.196 4.470 0.001 0.000 0.221 211 S C 2.067 176.711 174.600 0.074 0.000 1.037 211 S CA 1.970 60.275 58.200 0.174 0.000 1.069 211 S CB -0.851 62.420 63.200 0.119 0.000 1.006 211 S HN 0.479 nan 8.310 nan 0.000 0.423 212 I N 1.738 122.332 120.570 0.041 0.000 2.143 212 I HA -0.350 3.820 4.170 0.001 0.000 0.245 212 I C 2.594 178.709 176.117 -0.003 0.000 1.068 212 I CA 1.548 62.856 61.300 0.013 0.000 1.326 212 I CB -0.504 37.495 38.000 -0.003 0.000 1.028 212 I HN 0.325 nan 8.210 nan 0.000 0.412 213 A N -0.382 122.410 122.820 -0.046 0.000 1.968 213 A HA -0.206 4.114 4.320 0.001 0.000 0.217 213 A C 2.288 179.848 177.584 -0.040 0.000 1.169 213 A CA 1.507 53.508 52.037 -0.059 0.000 0.638 213 A CB -0.495 18.424 19.000 -0.134 0.000 0.812 213 A HN 0.504 nan 8.150 nan 0.000 0.446 214 E N -0.115 120.036 120.200 -0.082 0.000 2.106 214 E HA -0.066 4.284 4.350 0.001 0.000 0.192 214 E C 2.078 178.720 176.600 0.070 0.000 0.984 214 E CA 0.849 57.234 56.400 -0.026 0.000 0.806 214 E CB -0.177 29.529 29.700 0.011 0.000 0.750 214 E HN 0.559 nan 8.360 nan 0.000 0.458 215 A N 1.256 124.110 122.820 0.056 0.000 1.854 215 A HA -0.026 4.295 4.320 0.001 0.000 0.214 215 A C 2.438 180.052 177.584 0.050 0.000 1.192 215 A CA 1.550 53.619 52.037 0.053 0.000 0.611 215 A CB -0.936 18.088 19.000 0.041 0.000 0.832 215 A HN 0.380 nan 8.150 nan 0.000 0.442 216 A N -1.119 121.732 122.820 0.053 0.000 1.903 216 A HA -0.182 4.138 4.320 0.001 0.000 0.219 216 A C 2.117 179.740 177.584 0.065 0.000 1.191 216 A CA 1.982 54.050 52.037 0.052 0.000 0.638 216 A CB -0.780 18.255 19.000 0.059 0.000 0.823 216 A HN 0.739 nan 8.150 nan 0.000 0.451 217 F N 0.618 120.553 119.950 -0.024 0.000 2.149 217 F HA -0.049 4.479 4.527 0.003 0.000 0.294 217 F C 2.031 177.809 175.800 -0.036 0.000 1.095 217 F CA 1.806 59.791 58.000 -0.027 0.000 1.276 217 F CB -0.382 38.595 39.000 -0.039 0.000 1.023 217 F HN 0.281 nan 8.300 nan 0.000 0.480 218 N N 0.019 118.784 118.700 0.109 0.000 2.289 218 N HA -0.144 4.596 4.740 0.001 0.000 0.184 218 N C 1.229 176.687 175.510 -0.087 0.000 1.016 218 N CA 0.733 53.790 53.050 0.011 0.000 0.872 218 N CB -0.076 38.462 38.487 0.086 0.000 0.973 218 N HN 0.326 nan 8.380 nan 0.000 0.433 219 K N -0.035 120.322 120.400 -0.072 0.000 2.444 219 K HA 0.080 4.400 4.320 0.001 0.000 0.193 219 K C 0.897 177.429 176.600 -0.113 0.000 1.024 219 K CA 0.373 56.619 56.287 -0.068 0.000 1.077 219 K CB 0.604 33.086 32.500 -0.031 0.000 0.833 219 K HN 0.218 nan 8.250 nan 0.000 0.517 220 G N 2.037 110.713 108.800 -0.207 0.000 2.141 220 G HA2 -0.282 3.679 3.960 0.001 0.000 0.242 220 G HA3 -0.282 3.679 3.960 0.001 0.000 0.242 220 G C 0.523 175.333 174.900 -0.150 0.000 0.982 220 G CA 0.409 45.370 45.100 -0.231 0.000 0.662 220 G HN 0.452 nan 8.290 nan 0.000 0.527 221 E N -0.715 119.424 120.200 -0.102 0.000 2.170 221 E HA 0.083 4.434 4.350 0.001 0.000 0.191 221 E C 1.015 177.609 176.600 -0.011 0.000 0.981 221 E CA 1.040 57.416 56.400 -0.041 0.000 0.830 221 E CB 0.294 29.985 29.700 -0.015 0.000 0.775 221 E HN 0.328 nan 8.360 nan 0.000 0.470 222 T N -0.782 113.775 114.554 0.005 0.000 2.829 222 T HA 0.438 4.788 4.350 0.001 0.000 0.280 222 T C 0.560 175.326 174.700 0.111 0.000 0.999 222 T CA -0.188 61.962 62.100 0.083 0.000 0.983 222 T CB 1.628 70.583 68.868 0.145 0.000 0.968 222 T HN 0.048 nan 8.240 nan 0.000 0.446 223 A N 4.952 127.845 122.820 0.123 0.000 2.019 223 A HA 0.241 4.562 4.320 0.001 0.000 0.219 223 A C 0.846 178.623 177.584 0.322 0.000 1.164 223 A CA 1.165 53.295 52.037 0.155 0.000 0.644 223 A CB -0.261 18.806 19.000 0.112 0.000 0.805 223 A HN 0.761 nan 8.150 nan 0.000 0.449 224 M N -3.104 116.695 119.600 0.332 0.000 2.664 224 M HA 0.515 4.995 4.480 0.001 0.000 0.279 224 M C -0.693 175.726 176.300 0.199 0.000 1.275 224 M CA -0.313 55.166 55.300 0.297 0.000 0.829 224 M CB 2.500 35.188 32.600 0.146 0.000 1.727 224 M HN 0.022 nan 8.290 nan 0.000 0.459 225 T N 0.578 115.113 114.554 -0.032 0.000 2.802 225 T HA 0.733 5.084 4.350 0.001 0.000 0.311 225 T C -2.135 172.503 174.700 -0.103 0.000 1.405 225 T CA -0.507 61.544 62.100 -0.082 0.000 1.016 225 T CB 1.524 70.188 68.868 -0.341 0.000 1.352 225 T HN 0.555 nan 8.240 nan 0.000 0.498 226 I N 3.416 123.973 120.570 -0.021 0.000 2.411 226 I HA 0.535 4.705 4.170 0.001 0.000 0.284 226 I C -0.080 176.100 176.117 0.106 0.000 1.012 226 I CA -0.348 60.937 61.300 -0.025 0.000 1.119 226 I CB 1.660 39.568 38.000 -0.153 0.000 1.261 226 I HN 0.617 nan 8.210 nan 0.000 0.448 227 N N 2.426 121.153 118.700 0.044 0.000 3.039 227 N HA 0.711 5.451 4.740 0.001 0.000 0.257 227 N C -0.626 174.751 175.510 -0.221 0.000 1.497 227 N CA -0.667 52.430 53.050 0.078 0.000 0.861 227 N CB 1.778 40.225 38.487 -0.066 0.000 1.479 227 N HN 0.533 nan 8.380 nan 0.000 0.547 228 G N -0.303 108.016 108.800 -0.802 0.000 2.511 228 G HA2 0.348 4.308 3.960 0.001 0.000 0.316 228 G HA3 0.348 4.308 3.960 0.001 0.000 0.316 228 G C -1.956 171.892 174.900 -1.754 0.000 1.210 228 G CA -1.172 42.892 45.100 -1.728 0.000 0.969 228 G HN 0.398 nan 8.290 nan 0.000 0.492 229 P HA -0.114 nan 4.420 nan 0.000 0.218 229 P C 1.304 177.738 177.300 -1.444 0.000 1.146 229 P CA 1.469 63.290 63.100 -2.131 0.000 0.813 229 P CB 0.007 30.935 31.700 -1.286 0.000 0.778 230 W N -0.410 120.568 121.300 -0.537 0.000 2.465 230 W HA 0.171 4.831 4.660 0.000 0.000 0.268 230 W C 1.826 178.245 176.519 -0.168 0.000 1.242 230 W CA 0.777 57.953 57.345 -0.282 0.000 1.248 230 W CB -1.788 27.573 29.460 -0.165 0.000 1.118 230 W HN -0.142 nan 8.180 nan 0.000 0.587 231 A N 0.270 122.771 122.820 -0.531 0.000 2.119 231 A HA 0.016 4.337 4.320 0.001 0.000 0.216 231 A C 1.511 179.107 177.584 0.020 0.000 1.152 231 A CA 0.830 52.797 52.037 -0.117 0.000 0.708 231 A CB -1.204 17.689 19.000 -0.178 0.000 0.805 231 A HN 0.412 nan 8.150 nan 0.000 0.460 232 W N 0.561 121.785 121.300 -0.127 0.000 2.364 232 W HA -0.061 4.599 4.660 -0.000 0.000 0.281 232 W C 2.369 178.870 176.519 -0.030 0.000 1.219 232 W CA 0.528 57.817 57.345 -0.093 0.000 1.220 232 W CB -1.593 27.887 29.460 0.033 0.000 1.127 232 W HN 0.318 nan 8.180 nan 0.000 0.556 233 S N 0.717 116.534 115.700 0.195 0.000 2.348 233 S HA -0.175 4.295 4.470 0.001 0.000 0.221 233 S C 1.622 176.278 174.600 0.093 0.000 1.033 233 S CA 1.568 59.847 58.200 0.132 0.000 1.010 233 S CB -0.380 62.868 63.200 0.080 0.000 0.891 233 S HN 0.205 nan 8.310 nan 0.000 0.442 234 N N 1.308 120.057 118.700 0.081 0.000 2.453 234 N HA 0.078 4.818 4.740 0.001 0.000 0.183 234 N C 1.408 176.945 175.510 0.045 0.000 1.041 234 N CA 0.599 53.688 53.050 0.067 0.000 0.900 234 N CB -0.319 38.222 38.487 0.089 0.000 0.961 234 N HN 0.467 nan 8.380 nan 0.000 0.443 235 I N 0.058 120.632 120.570 0.007 0.000 2.400 235 I HA -0.110 4.061 4.170 0.001 0.000 0.248 235 I C 1.306 177.428 176.117 0.009 0.000 1.109 235 I CA 0.707 61.957 61.300 -0.084 0.000 1.425 235 I CB -0.146 37.571 38.000 -0.473 0.000 1.094 235 I HN -0.090 nan 8.210 nan 0.000 0.425 236 D N 0.967 121.425 120.400 0.096 0.000 2.149 236 D HA -0.143 4.497 4.640 0.001 0.000 0.198 236 D C 2.143 178.501 176.300 0.096 0.000 0.990 236 D CA 1.486 55.584 54.000 0.163 0.000 0.839 236 D CB -0.207 40.692 40.800 0.165 0.000 0.948 236 D HN 0.240 nan 8.370 nan 0.000 0.460 237 T N -0.146 114.449 114.554 0.070 0.000 2.915 237 T HA -0.110 4.240 4.350 0.001 0.000 0.269 237 T C 2.062 176.785 174.700 0.038 0.000 1.071 237 T CA 1.452 63.582 62.100 0.049 0.000 1.132 237 T CB -0.070 68.824 68.868 0.043 0.000 0.878 237 T HN 0.220 nan 8.240 nan 0.000 0.479 238 S N 0.659 116.380 115.700 0.036 0.000 2.478 238 S HA 0.045 4.516 4.470 0.001 0.000 0.222 238 S C 1.151 175.763 174.600 0.021 0.000 1.008 238 S CA 0.369 58.580 58.200 0.019 0.000 0.928 238 S CB -0.092 63.111 63.200 0.006 0.000 0.781 238 S HN 0.488 nan 8.310 nan 0.000 0.518 239 K N -0.776 119.655 120.400 0.051 0.000 3.610 239 K HA -0.123 4.197 4.320 0.001 0.000 0.283 239 K C -0.095 176.548 176.600 0.071 0.000 1.210 239 K CA 0.823 57.147 56.287 0.062 0.000 1.026 239 K CB -2.755 29.762 32.500 0.028 0.000 1.295 239 K HN 0.423 nan 8.250 nan 0.000 0.468 240 V N 3.147 123.089 119.914 0.046 0.000 2.717 240 V HA -0.147 3.974 4.120 0.001 0.000 0.302 240 V C 1.001 177.173 176.094 0.131 0.000 1.097 240 V CA 0.623 62.931 62.300 0.013 0.000 1.262 240 V CB 0.027 31.782 31.823 -0.114 0.000 0.846 240 V HN 0.259 nan 8.190 nan 0.000 0.485 241 N N 5.769 124.487 118.700 0.030 0.000 2.406 241 N HA 0.137 4.878 4.740 0.001 0.000 0.269 241 N C -0.619 174.883 175.510 -0.013 0.000 1.210 241 N CA -0.098 52.941 53.050 -0.017 0.000 0.966 241 N CB -0.104 38.345 38.487 -0.063 0.000 1.293 241 N HN 0.581 nan 8.380 nan 0.000 0.491 242 Y N 0.730 120.938 120.300 -0.153 0.000 2.631 242 Y HA 0.908 5.457 4.550 -0.001 0.000 0.328 242 Y C 0.450 176.077 175.900 -0.455 0.000 1.118 242 Y CA -1.654 56.316 58.100 -0.216 0.000 1.206 242 Y CB 0.647 39.128 38.460 0.035 0.000 1.337 242 Y HN 0.263 nan 8.280 nan 0.000 0.515 243 G N -0.180 108.188 108.800 -0.719 0.000 2.620 243 G HA2 0.560 4.521 3.960 0.001 0.000 0.301 243 G HA3 0.560 4.521 3.960 0.001 0.000 0.301 243 G C -2.263 172.444 174.900 -0.321 0.000 1.347 243 G CA -1.042 43.548 45.100 -0.849 0.000 0.971 243 G HN 0.659 nan 8.290 nan 0.000 0.488 244 V N 1.062 120.902 119.914 -0.124 0.000 2.378 244 V HA 0.751 4.871 4.120 0.001 0.000 0.288 244 V C 0.315 176.461 176.094 0.087 0.000 1.016 244 V CA -0.383 61.917 62.300 0.000 0.000 0.840 244 V CB 0.919 32.633 31.823 -0.183 0.000 0.994 244 V HN 0.931 nan 8.190 nan 0.000 0.431 245 T N 2.865 117.505 114.554 0.143 0.000 2.669 245 T HA 0.515 4.866 4.350 0.001 0.000 0.283 245 T C -0.722 173.978 174.700 -0.000 0.000 1.019 245 T CA -0.355 61.781 62.100 0.060 0.000 1.039 245 T CB 1.979 70.868 68.868 0.035 0.000 1.374 245 T HN 0.420 nan 8.240 nan 0.000 0.523 246 V N 2.937 122.828 119.914 -0.039 0.000 2.673 246 V HA 0.328 4.448 4.120 0.001 0.000 0.303 246 V C 0.271 176.309 176.094 -0.095 0.000 1.046 246 V CA 0.018 62.286 62.300 -0.053 0.000 1.126 246 V CB -0.125 31.663 31.823 -0.058 0.000 0.934 246 V HN 0.664 nan 8.190 nan 0.000 0.487 247 L N 8.188 129.359 121.223 -0.087 0.000 2.473 247 L HA 0.281 4.621 4.340 0.001 0.000 0.268 247 L C -1.975 174.774 176.870 -0.201 0.000 1.215 247 L CA -1.451 53.302 54.840 -0.145 0.000 0.823 247 L CB 0.054 42.070 42.059 -0.070 0.000 1.099 247 L HN 0.526 nan 8.230 nan 0.000 0.483 248 P HA 0.077 nan 4.420 nan 0.000 0.272 248 P C -0.530 176.681 177.300 -0.148 0.000 1.223 248 P CA -0.426 62.408 63.100 -0.444 0.000 0.784 248 P CB 0.496 31.612 31.700 -0.974 0.000 0.923 249 T N -1.002 113.542 114.554 -0.015 0.000 2.847 249 T HA 0.600 4.950 4.350 0.001 0.000 0.279 249 T C -0.840 174.071 174.700 0.351 0.000 0.984 249 T CA -0.357 61.823 62.100 0.133 0.000 0.988 249 T CB 0.338 69.231 68.868 0.041 0.000 1.040 249 T HN 0.242 nan 8.240 nan 0.000 0.528 250 F N 0.654 120.648 119.950 0.074 0.000 2.573 250 F HA 0.529 5.056 4.527 0.001 0.000 0.316 250 F C 0.395 176.144 175.800 -0.085 0.000 1.148 250 F CA -1.474 56.502 58.000 -0.041 0.000 0.940 250 F CB 1.475 40.356 39.000 -0.198 0.000 1.214 250 F HN 0.912 nan 8.300 nan 0.000 0.448 251 K N 4.160 124.212 120.400 -0.580 0.000 3.130 251 K HA -0.172 4.148 4.320 0.001 0.000 0.282 251 K C 0.954 177.406 176.600 -0.246 0.000 1.145 251 K CA 1.306 57.280 56.287 -0.521 0.000 0.831 251 K CB -1.350 30.696 32.500 -0.757 0.000 1.226 251 K HN 1.704 nan 8.250 nan 0.000 0.478 252 G N -1.034 107.684 108.800 -0.135 0.000 2.179 252 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 252 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 252 G C -0.301 174.570 174.900 -0.049 0.000 0.977 252 G CA 0.543 45.599 45.100 -0.073 0.000 0.641 252 G HN 0.283 nan 8.290 nan 0.000 0.533 253 Q N 1.210 120.983 119.800 -0.046 0.000 2.241 253 Q HA 0.433 4.774 4.340 0.001 0.000 0.254 253 Q C -2.361 173.657 176.000 0.030 0.000 0.917 253 Q CA -2.056 53.737 55.803 -0.016 0.000 0.919 253 Q CB 1.886 30.609 28.738 -0.025 0.000 1.237 253 Q HN 0.301 nan 8.270 nan 0.000 0.434 254 P HA -0.009 nan 4.420 nan 0.000 0.269 254 P C -0.255 177.079 177.300 0.056 0.000 1.217 254 P CA 0.027 63.145 63.100 0.030 0.000 0.783 254 P CB 0.598 32.302 31.700 0.006 0.000 0.898 255 S N 1.223 116.974 115.700 0.084 0.000 2.564 255 S HA 0.107 4.577 4.470 0.001 0.000 0.278 255 S C 0.335 174.953 174.600 0.029 0.000 1.333 255 S CA -0.211 58.049 58.200 0.100 0.000 1.048 255 S CB -0.112 63.193 63.200 0.174 0.000 0.900 255 S HN 0.255 nan 8.310 nan 0.000 0.505 256 K N 3.763 124.152 120.400 -0.019 0.000 2.478 256 K HA 0.294 4.615 4.320 0.001 0.000 0.236 256 K C -2.723 173.889 176.600 0.019 0.000 1.021 256 K CA -1.758 54.523 56.287 -0.011 0.000 1.010 256 K CB 1.151 33.627 32.500 -0.040 0.000 1.331 256 K HN 0.377 nan 8.250 nan 0.000 0.470 257 P HA 0.072 nan 4.420 nan 0.000 0.275 257 P C -0.558 176.918 177.300 0.293 0.000 1.227 257 P CA -0.417 62.760 63.100 0.129 0.000 0.781 257 P CB 0.520 32.245 31.700 0.041 0.000 0.906 258 F N 2.287 122.420 119.950 0.306 0.000 2.506 258 F HA 0.060 4.588 4.527 0.000 0.000 0.371 258 F C 0.540 176.510 175.800 0.283 0.000 1.078 258 F CA -0.504 57.688 58.000 0.319 0.000 1.195 258 F CB 0.231 39.443 39.000 0.353 0.000 1.099 258 F HN -0.002 nan 8.300 nan 0.000 0.548 259 V N 4.790 125.011 119.914 0.511 0.000 2.461 259 V HA 0.545 4.665 4.120 0.001 0.000 0.275 259 V C 0.598 176.940 176.094 0.414 0.000 1.047 259 V CA -0.530 62.000 62.300 0.384 0.000 0.955 259 V CB 0.855 32.854 31.823 0.293 0.000 0.988 259 V HN 0.857 nan 8.190 nan 0.000 0.471 260 G N 3.276 112.301 108.800 0.375 0.000 2.420 260 G HA2 0.600 4.560 3.960 0.001 0.000 0.331 260 G HA3 0.600 4.560 3.960 0.001 0.000 0.331 260 G C -1.143 173.935 174.900 0.298 0.000 1.168 260 G CA -0.502 44.791 45.100 0.322 0.000 0.936 260 G HN 0.533 nan 8.290 nan 0.000 0.479 261 V N 3.195 123.364 119.914 0.426 0.000 2.313 261 V HA 0.215 4.336 4.120 0.001 0.000 0.278 261 V C 0.173 176.307 176.094 0.066 0.000 1.017 261 V CA -0.757 61.640 62.300 0.162 0.000 0.823 261 V CB 0.948 32.752 31.823 -0.033 0.000 1.010 261 V HN 0.730 nan 8.190 nan 0.000 0.443 262 L N 5.598 126.830 121.223 0.015 0.000 2.540 262 L HA 0.316 4.656 4.340 0.001 0.000 0.276 262 L C 0.326 177.179 176.870 -0.028 0.000 1.212 262 L CA 1.435 56.271 54.840 -0.008 0.000 0.893 262 L CB 0.560 42.644 42.059 0.042 0.000 1.138 262 L HN 0.734 nan 8.230 nan 0.000 0.491 263 S N 3.135 118.782 115.700 -0.089 0.000 2.564 263 S HA 0.860 5.330 4.470 0.001 0.000 0.274 263 S C -0.909 173.488 174.600 -0.339 0.000 1.124 263 S CA -0.341 57.696 58.200 -0.273 0.000 0.869 263 S CB 1.822 64.654 63.200 -0.613 0.000 1.105 263 S HN 0.918 nan 8.310 nan 0.000 0.472 264 A N 1.425 123.985 122.820 -0.433 0.000 2.267 264 A HA 0.764 5.084 4.320 0.001 0.000 0.315 264 A C 0.275 177.793 177.584 -0.110 0.000 1.297 264 A CA -0.540 51.117 52.037 -0.634 0.000 0.865 264 A CB 0.153 18.608 19.000 -0.908 0.000 1.165 264 A HN 0.910 nan 8.150 nan 0.000 0.513 265 G N 1.385 110.256 108.800 0.118 0.000 2.400 265 G HA2 0.572 4.533 3.960 0.001 0.000 0.333 265 G HA3 0.572 4.533 3.960 0.001 0.000 0.333 265 G C -0.490 174.431 174.900 0.036 0.000 1.143 265 G CA -0.643 44.609 45.100 0.253 0.000 0.914 265 G HN 0.675 nan 8.290 nan 0.000 0.480 266 I N 1.691 122.294 120.570 0.054 0.000 2.365 266 I HA 0.110 4.280 4.170 0.001 0.000 0.291 266 I C 0.330 176.459 176.117 0.020 0.000 1.004 266 I CA -0.886 60.430 61.300 0.027 0.000 1.311 266 I CB 1.359 39.390 38.000 0.052 0.000 1.401 266 I HN 0.350 nan 8.210 nan 0.000 0.491 267 N N 4.215 122.919 118.700 0.008 0.000 2.454 267 N HA 0.063 4.803 4.740 0.001 0.000 0.254 267 N C 0.676 176.190 175.510 0.006 0.000 1.228 267 N CA 0.337 53.411 53.050 0.041 0.000 0.900 267 N CB 1.561 40.046 38.487 -0.003 0.000 1.089 267 N HN 0.768 nan 8.380 nan 0.000 0.449 268 A N 3.395 126.213 122.820 -0.004 0.000 1.968 268 A HA 0.065 4.385 4.320 0.001 0.000 0.217 268 A C 1.612 179.175 177.584 -0.035 0.000 1.169 268 A CA 1.466 53.493 52.037 -0.016 0.000 0.638 268 A CB -0.502 18.485 19.000 -0.021 0.000 0.812 268 A HN 0.723 nan 8.150 nan 0.000 0.446 269 A N -0.644 122.139 122.820 -0.061 0.000 2.327 269 A HA 0.583 4.903 4.320 0.001 0.000 0.228 269 A C 1.097 178.644 177.584 -0.061 0.000 1.275 269 A CA 0.691 52.688 52.037 -0.067 0.000 0.875 269 A CB -1.251 17.692 19.000 -0.095 0.000 0.925 269 A HN 0.713 nan 8.150 nan 0.000 0.493 270 S N 1.062 116.732 115.700 -0.049 0.000 2.513 270 S HA 0.540 5.011 4.470 0.001 0.000 0.276 270 S C -1.123 173.460 174.600 -0.027 0.000 1.254 270 S CA -1.632 56.541 58.200 -0.045 0.000 1.053 270 S CB 0.495 63.670 63.200 -0.042 0.000 0.958 270 S HN 0.115 nan 8.310 nan 0.000 0.491 271 P HA 0.089 nan 4.420 nan 0.000 0.251 271 P C -0.154 177.144 177.300 -0.004 0.000 1.223 271 P CA 0.247 63.338 63.100 -0.014 0.000 0.796 271 P CB 0.207 31.896 31.700 -0.017 0.000 1.068 272 N N 0.388 119.085 118.700 -0.005 0.000 2.378 272 N HA 0.100 4.841 4.740 0.001 0.000 0.243 272 N C 1.008 176.529 175.510 0.019 0.000 1.137 272 N CA -0.103 52.952 53.050 0.008 0.000 0.862 272 N CB 0.285 38.771 38.487 -0.001 0.000 1.116 272 N HN 0.214 nan 8.380 nan 0.000 0.499 273 K N 0.885 121.297 120.400 0.020 0.000 2.074 273 K HA -0.201 4.119 4.320 0.001 0.000 0.209 273 K C 1.686 178.319 176.600 0.054 0.000 1.048 273 K CA 1.291 57.598 56.287 0.034 0.000 0.926 273 K CB 0.191 32.708 32.500 0.027 0.000 0.713 273 K HN 0.056 nan 8.250 nan 0.000 0.444 274 E N 0.820 121.052 120.200 0.054 0.000 2.150 274 E HA -0.141 4.209 4.350 0.001 0.000 0.193 274 E C 1.639 178.297 176.600 0.098 0.000 0.985 274 E CA 0.918 57.360 56.400 0.069 0.000 0.814 274 E CB -0.033 29.703 29.700 0.060 0.000 0.752 274 E HN 0.048 nan 8.360 nan 0.000 0.466 275 L N 0.359 121.643 121.223 0.101 0.000 1.994 275 L HA -0.039 4.301 4.340 0.001 0.000 0.208 275 L C 2.387 179.320 176.870 0.106 0.000 1.071 275 L CA 1.995 56.926 54.840 0.153 0.000 0.745 275 L CB -1.361 40.774 42.059 0.127 0.000 0.892 275 L HN 0.213 nan 8.230 nan 0.000 0.431 276 A N -0.750 122.104 122.820 0.058 0.000 1.908 276 A HA -0.291 4.029 4.320 0.001 0.000 0.218 276 A C 2.454 180.095 177.584 0.094 0.000 1.181 276 A CA 2.134 54.210 52.037 0.065 0.000 0.627 276 A CB -0.586 18.451 19.000 0.062 0.000 0.818 276 A HN 0.399 nan 8.150 nan 0.000 0.445 277 K N -0.502 119.957 120.400 0.098 0.000 2.057 277 K HA -0.182 4.139 4.320 0.001 0.000 0.207 277 K C 2.002 178.598 176.600 -0.007 0.000 1.049 277 K CA 1.705 58.033 56.287 0.068 0.000 0.931 277 K CB -0.155 32.403 32.500 0.096 0.000 0.714 277 K HN 0.648 nan 8.250 nan 0.000 0.440 278 E N -0.442 119.820 120.200 0.102 0.000 2.046 278 E HA -0.164 4.186 4.350 0.001 0.000 0.190 278 E C 1.825 178.577 176.600 0.253 0.000 0.982 278 E CA 1.010 57.533 56.400 0.205 0.000 0.800 278 E CB -0.172 29.721 29.700 0.322 0.000 0.756 278 E HN 0.268 nan 8.360 nan 0.000 0.449 279 F N 1.499 121.416 119.950 -0.055 0.000 2.065 279 F HA -0.231 4.296 4.527 0.000 0.000 0.298 279 F C 1.808 177.544 175.800 -0.107 0.000 1.112 279 F CA 1.548 59.312 58.000 -0.393 0.000 1.212 279 F CB -0.281 38.204 39.000 -0.858 0.000 0.975 279 F HN -0.049 nan 8.300 nan 0.000 0.476 280 L N -0.197 120.863 121.223 -0.271 0.000 2.072 280 L HA -0.140 4.201 4.340 0.001 0.000 0.205 280 L C 2.476 179.089 176.870 -0.428 0.000 1.079 280 L CA 1.518 56.100 54.840 -0.430 0.000 0.752 280 L CB -0.866 40.934 42.059 -0.431 0.000 0.906 280 L HN 0.168 nan 8.230 nan 0.000 0.436 281 E N 0.619 120.558 120.200 -0.434 0.000 2.072 281 E HA -0.146 4.204 4.350 0.001 0.000 0.190 281 E C 1.451 178.103 176.600 0.087 0.000 0.982 281 E CA 1.523 57.709 56.400 -0.355 0.000 0.803 281 E CB -0.087 29.276 29.700 -0.562 0.000 0.755 281 E HN 0.675 nan 8.360 nan 0.000 0.453 282 N N -1.367 117.384 118.700 0.085 0.000 2.282 282 N HA 0.036 4.776 4.740 0.001 0.000 0.185 282 N C 0.857 176.343 175.510 -0.041 0.000 1.099 282 N CA 0.144 53.246 53.050 0.086 0.000 0.878 282 N CB 0.326 38.876 38.487 0.104 0.000 0.993 282 N HN 0.045 nan 8.380 nan 0.000 0.481 283 Y N 0.191 120.436 120.300 -0.091 0.000 2.439 283 Y HA 0.261 4.812 4.550 0.000 0.000 0.281 283 Y C 1.882 177.629 175.900 -0.256 0.000 1.145 283 Y CA -0.207 57.818 58.100 -0.125 0.000 1.252 283 Y CB -0.569 37.856 38.460 -0.059 0.000 1.271 283 Y HN -0.096 nan 8.280 nan 0.000 0.516 284 L N 0.338 121.361 121.223 -0.333 0.000 1.961 284 L HA -0.106 4.234 4.340 0.001 0.000 0.210 284 L C 1.227 178.002 176.870 -0.158 0.000 1.072 284 L CA 1.781 56.428 54.840 -0.321 0.000 0.749 284 L CB -0.824 40.955 42.059 -0.468 0.000 0.889 284 L HN 0.181 nan 8.230 nan 0.000 0.432 285 L N 0.554 121.710 121.223 -0.111 0.000 3.163 285 L HA 0.025 4.365 4.340 0.001 0.000 0.261 285 L C 0.433 177.274 176.870 -0.049 0.000 1.313 285 L CA 0.001 54.826 54.840 -0.026 0.000 1.111 285 L CB -1.504 40.633 42.059 0.129 0.000 1.511 285 L HN 0.488 nan 8.230 nan 0.000 0.419 286 T N -6.695 107.799 114.554 -0.099 0.000 2.844 286 T HA 0.281 4.632 4.350 0.001 0.000 0.274 286 T C 0.671 175.270 174.700 -0.168 0.000 0.991 286 T CA -0.820 61.211 62.100 -0.115 0.000 0.983 286 T CB 1.510 70.303 68.868 -0.125 0.000 1.310 286 T HN -0.110 nan 8.240 nan 0.000 0.596 287 D N 0.275 120.581 120.400 -0.157 0.000 2.137 287 D HA 0.026 4.666 4.640 0.001 0.000 0.202 287 D C 2.033 178.115 176.300 -0.364 0.000 0.970 287 D CA 1.104 54.965 54.000 -0.231 0.000 0.837 287 D CB -0.172 40.599 40.800 -0.048 0.000 0.981 287 D HN 0.712 nan 8.370 nan 0.000 0.475 288 E N 0.374 120.455 120.200 -0.200 0.000 2.077 288 E HA -0.041 4.309 4.350 0.001 0.000 0.193 288 E C 2.148 178.653 176.600 -0.159 0.000 0.989 288 E CA 1.214 57.523 56.400 -0.151 0.000 0.800 288 E CB -0.655 28.995 29.700 -0.083 0.000 0.746 288 E HN 0.249 nan 8.360 nan 0.000 0.452 289 G N 1.365 110.073 108.800 -0.154 0.000 2.453 289 G HA2 -0.236 3.724 3.960 0.001 0.000 0.215 289 G HA3 -0.236 3.724 3.960 0.001 0.000 0.215 289 G C 1.569 176.374 174.900 -0.159 0.000 1.201 289 G CA 0.877 45.907 45.100 -0.116 0.000 0.784 289 G HN 0.129 nan 8.290 nan 0.000 0.545 290 L N 0.315 121.381 121.223 -0.260 0.000 2.046 290 L HA -0.072 4.268 4.340 0.001 0.000 0.208 290 L C 2.772 179.452 176.870 -0.317 0.000 1.077 290 L CA 1.518 56.198 54.840 -0.266 0.000 0.747 290 L CB -0.508 41.363 42.059 -0.314 0.000 0.896 290 L HN 0.358 nan 8.230 nan 0.000 0.432 291 E N 0.753 120.601 120.200 -0.586 0.000 2.209 291 E HA -0.249 4.102 4.350 0.001 0.000 0.196 291 E C 2.091 178.645 176.600 -0.076 0.000 0.993 291 E CA 1.206 57.420 56.400 -0.310 0.000 0.819 291 E CB 0.101 29.624 29.700 -0.295 0.000 0.745 291 E HN 0.490 nan 8.360 nan 0.000 0.477 292 A N 0.582 123.351 122.820 -0.086 0.000 2.014 292 A HA -0.071 4.249 4.320 0.001 0.000 0.218 292 A C 2.259 179.839 177.584 -0.007 0.000 1.163 292 A CA 1.256 53.280 52.037 -0.021 0.000 0.652 292 A CB -0.275 18.723 19.000 -0.004 0.000 0.808 292 A HN 0.286 nan 8.150 nan 0.000 0.449 293 V N -2.420 117.483 119.914 -0.019 0.000 2.825 293 V HA 0.004 4.124 4.120 0.001 0.000 0.246 293 V C 1.816 177.915 176.094 0.009 0.000 1.068 293 V CA 1.887 64.177 62.300 -0.016 0.000 1.088 293 V CB -1.087 30.717 31.823 -0.031 0.000 0.733 293 V HN 0.424 nan 8.190 nan 0.000 0.468 294 N N 2.101 120.833 118.700 0.053 0.000 2.244 294 N HA -0.166 4.575 4.740 0.001 0.000 0.183 294 N C 1.741 177.310 175.510 0.098 0.000 1.016 294 N CA 1.647 54.764 53.050 0.111 0.000 0.866 294 N CB -0.283 38.346 38.487 0.236 0.000 0.980 294 N HN 0.776 nan 8.380 nan 0.000 0.430 295 K N -0.428 120.019 120.400 0.077 0.000 2.148 295 K HA -0.090 4.230 4.320 0.001 0.000 0.204 295 K C 1.553 178.178 176.600 0.040 0.000 1.050 295 K CA 1.452 57.779 56.287 0.067 0.000 0.942 295 K CB -0.176 32.355 32.500 0.051 0.000 0.724 295 K HN 0.069 nan 8.250 nan 0.000 0.446 296 D N 0.602 121.007 120.400 0.009 0.000 2.107 296 D HA -0.010 4.631 4.640 0.001 0.000 0.204 296 D C -0.156 176.127 176.300 -0.028 0.000 0.978 296 D CA 1.087 55.067 54.000 -0.033 0.000 0.852 296 D CB 0.361 41.110 40.800 -0.085 0.000 1.008 296 D HN 0.099 nan 8.370 nan 0.000 0.458 297 K N 0.619 121.002 120.400 -0.028 0.000 2.541 297 K HA 0.369 4.689 4.320 0.001 0.000 0.250 297 K C -2.675 173.935 176.600 0.017 0.000 0.950 297 K CA -1.910 54.373 56.287 -0.006 0.000 0.805 297 K CB 2.435 34.910 32.500 -0.042 0.000 1.166 297 K HN -0.028 nan 8.250 nan 0.000 0.430 298 P HA -0.009 nan 4.420 nan 0.000 0.261 298 P C 0.403 177.671 177.300 -0.054 0.000 1.173 298 P CA 0.210 63.309 63.100 -0.002 0.000 0.760 298 P CB 0.555 32.229 31.700 -0.044 0.000 0.783 299 L N 1.955 123.186 121.223 0.014 0.000 2.446 299 L HA 0.189 4.529 4.340 0.001 0.000 0.219 299 L C 1.571 178.445 176.870 0.008 0.000 1.116 299 L CA 1.066 55.930 54.840 0.040 0.000 0.844 299 L CB -0.671 41.443 42.059 0.091 0.000 0.970 299 L HN 0.757 nan 8.230 nan 0.000 0.457 300 G N 0.028 108.797 108.800 -0.050 0.000 2.503 300 G HA2 -0.208 3.753 3.960 0.001 0.000 0.235 300 G HA3 -0.208 3.753 3.960 0.001 0.000 0.235 300 G C -0.145 174.795 174.900 0.067 0.000 1.179 300 G CA -0.338 44.735 45.100 -0.044 0.000 0.944 300 G HN 0.418 nan 8.290 nan 0.000 0.580 301 A N 0.037 122.906 122.820 0.082 0.000 2.363 301 A HA 0.737 5.058 4.320 0.001 0.000 0.270 301 A C 0.801 178.447 177.584 0.103 0.000 1.121 301 A CA 0.628 52.718 52.037 0.089 0.000 0.800 301 A CB 0.448 19.500 19.000 0.087 0.000 1.052 301 A HN 2.287 nan 8.150 nan 0.000 0.493 302 V N -0.242 119.746 119.914 0.124 0.000 2.966 302 V HA 0.741 4.861 4.120 0.001 0.000 0.317 302 V C 1.099 177.282 176.094 0.149 0.000 1.070 302 V CA -0.030 62.355 62.300 0.141 0.000 1.008 302 V CB 0.997 32.952 31.823 0.221 0.000 1.070 302 V HN 1.237 nan 8.190 nan 0.000 0.457 303 A N 2.029 124.883 122.820 0.056 0.000 2.014 303 A HA 0.154 4.475 4.320 0.001 0.000 0.218 303 A C 1.157 178.691 177.584 -0.084 0.000 1.163 303 A CA 0.731 52.752 52.037 -0.026 0.000 0.652 303 A CB -0.518 18.356 19.000 -0.209 0.000 0.808 303 A HN 0.872 nan 8.150 nan 0.000 0.449 304 L N 1.072 122.267 121.223 -0.047 0.000 2.433 304 L HA 0.131 4.471 4.340 0.001 0.000 0.275 304 L C 1.132 177.939 176.870 -0.106 0.000 1.128 304 L CA 0.343 55.121 54.840 -0.103 0.000 0.875 304 L CB 0.295 42.349 42.059 -0.009 0.000 1.171 304 L HN 0.266 nan 8.230 nan 0.000 0.463 305 K N 1.524 121.731 120.400 -0.321 0.000 2.097 305 K HA -0.159 4.162 4.320 0.001 0.000 0.206 305 K C 1.939 178.493 176.600 -0.076 0.000 1.049 305 K CA 1.558 57.656 56.287 -0.316 0.000 0.933 305 K CB -0.053 32.179 32.500 -0.446 0.000 0.717 305 K HN 0.866 nan 8.250 nan 0.000 0.442 306 S N 0.157 115.823 115.700 -0.055 0.000 2.402 306 S HA -0.180 4.291 4.470 0.001 0.000 0.229 306 S C 2.001 176.657 174.600 0.093 0.000 1.021 306 S CA 0.753 58.957 58.200 0.008 0.000 0.974 306 S CB -0.407 62.788 63.200 -0.008 0.000 0.800 306 S HN 0.371 nan 8.310 nan 0.000 0.484 307 Y N 2.124 122.408 120.300 -0.027 0.000 2.397 307 Y HA 0.255 4.805 4.550 0.000 0.000 0.292 307 Y C 2.315 178.237 175.900 0.037 0.000 1.115 307 Y CA 0.997 59.099 58.100 0.002 0.000 1.208 307 Y CB -0.424 38.034 38.460 -0.003 0.000 1.046 307 Y HN 0.340 nan 8.280 nan 0.000 0.552 308 E N 0.736 120.928 120.200 -0.014 0.000 2.150 308 E HA -0.178 4.172 4.350 0.001 0.000 0.193 308 E C 1.903 178.480 176.600 -0.037 0.000 0.985 308 E CA 1.647 58.033 56.400 -0.025 0.000 0.814 308 E CB -0.247 29.568 29.700 0.191 0.000 0.752 308 E HN 0.532 nan 8.360 nan 0.000 0.466 309 E N -0.029 120.171 120.200 -0.000 0.000 2.160 309 E HA -0.208 4.142 4.350 0.001 0.000 0.195 309 E C 1.658 178.234 176.600 -0.041 0.000 0.991 309 E CA 1.310 57.712 56.400 0.003 0.000 0.810 309 E CB -0.018 29.693 29.700 0.018 0.000 0.742 309 E HN 0.432 nan 8.360 nan 0.000 0.466 310 E N -0.305 119.839 120.200 -0.094 0.000 2.385 310 E HA -0.065 4.285 4.350 0.001 0.000 0.194 310 E C 1.443 177.939 176.600 -0.173 0.000 1.013 310 E CA 0.058 56.393 56.400 -0.108 0.000 0.866 310 E CB 0.326 29.980 29.700 -0.076 0.000 0.832 310 E HN 0.033 nan 8.360 nan 0.000 0.500 311 L N -0.347 120.727 121.223 -0.247 0.000 2.408 311 L HA 0.211 4.552 4.340 0.001 0.000 0.215 311 L C 1.763 178.585 176.870 -0.079 0.000 1.081 311 L CA 0.641 55.356 54.840 -0.208 0.000 0.840 311 L CB -0.057 41.818 42.059 -0.306 0.000 1.002 311 L HN -0.007 nan 8.230 nan 0.000 0.468 312 A N -1.066 121.722 122.820 -0.054 0.000 2.258 312 A HA -0.071 4.249 4.320 0.001 0.000 0.206 312 A C 1.915 179.485 177.584 -0.022 0.000 1.222 312 A CA 0.629 52.655 52.037 -0.019 0.000 0.822 312 A CB -0.566 18.433 19.000 -0.002 0.000 0.804 312 A HN 0.386 nan 8.150 nan 0.000 0.483 313 K N -0.095 120.285 120.400 -0.033 0.000 2.211 313 K HA 0.012 4.332 4.320 0.001 0.000 0.201 313 K C 0.257 176.833 176.600 -0.040 0.000 1.052 313 K CA 0.215 56.482 56.287 -0.032 0.000 0.973 313 K CB 0.128 32.608 32.500 -0.032 0.000 0.766 313 K HN 0.337 nan 8.250 nan 0.000 0.466 314 D N 1.394 121.770 120.400 -0.040 0.000 2.425 314 D HA 0.017 4.657 4.640 0.001 0.000 0.247 314 D C -1.915 174.342 176.300 -0.070 0.000 1.147 314 D CA -1.894 52.071 54.000 -0.059 0.000 0.879 314 D CB 1.421 42.200 40.800 -0.034 0.000 1.179 314 D HN -0.107 nan 8.370 nan 0.000 0.456 315 P HA 0.036 nan 4.420 nan 0.000 0.229 315 P C 1.041 178.261 177.300 -0.133 0.000 1.160 315 P CA 0.657 63.694 63.100 -0.105 0.000 0.777 315 P CB 0.370 31.999 31.700 -0.118 0.000 0.814 316 R N -0.547 119.810 120.500 -0.237 0.000 2.090 316 R HA 0.080 4.420 4.340 0.001 0.000 0.228 316 R C 2.169 178.463 176.300 -0.009 0.000 1.110 316 R CA 0.981 56.858 56.100 -0.371 0.000 0.973 316 R CB -0.635 29.006 30.300 -1.099 0.000 0.869 316 R HN 0.230 nan 8.270 nan 0.000 0.440 317 I N 0.494 121.112 120.570 0.081 0.000 2.617 317 I HA -0.112 4.058 4.170 0.001 0.000 0.256 317 I C 2.356 178.524 176.117 0.085 0.000 1.167 317 I CA 0.554 61.962 61.300 0.180 0.000 1.469 317 I CB -0.257 37.827 38.000 0.140 0.000 1.098 317 I HN 0.174 nan 8.210 nan 0.000 0.436 318 A N 0.935 123.771 122.820 0.027 0.000 1.930 318 A HA -0.104 4.216 4.320 0.001 0.000 0.217 318 A C 2.523 180.117 177.584 0.017 0.000 1.175 318 A CA 1.673 53.715 52.037 0.008 0.000 0.627 318 A CB -0.551 18.440 19.000 -0.015 0.000 0.815 318 A HN 0.400 nan 8.150 nan 0.000 0.443 319 A N -1.194 121.639 122.820 0.022 0.000 1.969 319 A HA -0.020 4.301 4.320 0.001 0.000 0.218 319 A C 2.259 179.881 177.584 0.063 0.000 1.169 319 A CA 2.096 54.151 52.037 0.030 0.000 0.635 319 A CB -1.041 17.973 19.000 0.024 0.000 0.810 319 A HN 0.406 nan 8.150 nan 0.000 0.445 320 T N -0.060 114.561 114.554 0.113 0.000 2.737 320 T HA -0.111 4.239 4.350 0.001 0.000 0.265 320 T C 1.941 176.686 174.700 0.075 0.000 1.038 320 T CA 1.690 63.865 62.100 0.126 0.000 1.144 320 T CB -0.279 68.699 68.868 0.184 0.000 0.866 320 T HN 0.427 nan 8.240 nan 0.000 0.434 321 M N 0.703 120.335 119.600 0.054 0.000 2.213 321 M HA -0.066 4.414 4.480 0.001 0.000 0.263 321 M C 2.440 178.739 176.300 -0.002 0.000 1.062 321 M CA 1.336 56.647 55.300 0.018 0.000 1.105 321 M CB -0.247 32.353 32.600 -0.000 0.000 1.385 321 M HN 0.283 nan 8.290 nan 0.000 0.417 322 E N 0.278 120.481 120.200 0.004 0.000 2.107 322 E HA -0.156 4.194 4.350 0.001 0.000 0.191 322 E C 1.538 178.137 176.600 -0.001 0.000 0.982 322 E CA 0.809 57.205 56.400 -0.007 0.000 0.809 322 E CB 0.173 29.867 29.700 -0.009 0.000 0.756 322 E HN 0.514 nan 8.360 nan 0.000 0.459 323 N N 0.330 119.039 118.700 0.016 0.000 2.250 323 N HA -0.069 4.671 4.740 0.001 0.000 0.181 323 N C 1.735 177.265 175.510 0.034 0.000 1.017 323 N CA 0.963 54.026 53.050 0.022 0.000 0.866 323 N CB -0.082 38.423 38.487 0.029 0.000 0.985 323 N HN 0.125 nan 8.380 nan 0.000 0.429 324 A N 1.380 124.225 122.820 0.041 0.000 1.902 324 A HA -0.179 4.141 4.320 0.001 0.000 0.217 324 A C 2.181 179.769 177.584 0.007 0.000 1.181 324 A CA 1.257 53.325 52.037 0.051 0.000 0.623 324 A CB -0.661 18.372 19.000 0.055 0.000 0.818 324 A HN 0.284 nan 8.150 nan 0.000 0.443 325 Q N -0.527 119.257 119.800 -0.027 0.000 2.096 325 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 325 Q C 1.686 177.668 176.000 -0.030 0.000 0.982 325 Q CA 1.911 57.680 55.803 -0.058 0.000 0.850 325 Q CB -0.107 28.596 28.738 -0.058 0.000 0.901 325 Q HN 0.659 nan 8.270 nan 0.000 0.422 326 K N -0.613 119.782 120.400 -0.008 0.000 2.459 326 K HA 0.074 4.395 4.320 0.001 0.000 0.193 326 K C 0.565 177.178 176.600 0.022 0.000 1.030 326 K CA 0.305 56.593 56.287 0.001 0.000 1.026 326 K CB 0.578 33.078 32.500 0.001 0.000 0.809 326 K HN 0.120 nan 8.250 nan 0.000 0.504 327 G N 0.226 109.053 108.800 0.046 0.000 2.705 327 G HA2 0.230 4.190 3.960 0.001 0.000 0.299 327 G HA3 0.230 4.190 3.960 0.001 0.000 0.299 327 G C -1.214 173.760 174.900 0.124 0.000 1.315 327 G CA -0.465 44.691 45.100 0.093 0.000 1.045 327 G HN -0.029 nan 8.290 nan 0.000 0.517 328 E N -0.746 119.584 120.200 0.217 0.000 2.191 328 E HA 0.333 4.683 4.350 0.001 0.000 0.274 328 E C -0.929 175.915 176.600 0.407 0.000 0.948 328 E CA -0.779 55.784 56.400 0.271 0.000 0.802 328 E CB 2.343 32.230 29.700 0.311 0.000 1.137 328 E HN 0.268 nan 8.360 nan 0.000 0.397 329 I N 3.714 124.459 120.570 0.292 0.000 2.496 329 I HA 0.065 4.235 4.170 0.001 0.000 0.285 329 I C 0.295 176.599 176.117 0.311 0.000 1.080 329 I CA 0.138 61.614 61.300 0.294 0.000 1.404 329 I CB 0.401 38.514 38.000 0.188 0.000 1.403 329 I HN 0.573 nan 8.210 nan 0.000 0.539 330 M N 8.854 128.586 119.600 0.221 0.000 2.252 330 M HA 0.179 4.659 4.480 0.001 0.000 0.333 330 M C -2.079 174.235 176.300 0.023 0.000 1.111 330 M CA -1.105 54.074 55.300 -0.201 0.000 1.140 330 M CB -0.181 32.142 32.600 -0.462 0.000 1.538 330 M HN 0.408 nan 8.290 nan 0.000 0.448 331 P HA 0.175 nan 4.420 nan 0.000 0.278 331 P C -0.663 176.543 177.300 -0.157 0.000 1.258 331 P CA -0.321 62.563 63.100 -0.359 0.000 0.811 331 P CB 0.431 31.550 31.700 -0.969 0.000 1.063 332 N N 0.337 119.034 118.700 -0.005 0.000 2.200 332 N HA 0.074 4.814 4.740 0.001 0.000 0.224 332 N C 0.333 175.834 175.510 -0.015 0.000 1.179 332 N CA -0.370 52.704 53.050 0.039 0.000 0.877 332 N CB -0.770 37.843 38.487 0.210 0.000 1.072 332 N HN 0.377 nan 8.380 nan 0.000 0.519 333 I N -2.577 117.954 120.570 -0.066 0.000 2.892 333 I HA 0.272 4.442 4.170 0.001 0.000 0.287 333 I C -1.524 174.517 176.117 -0.126 0.000 1.205 333 I CA -1.546 59.725 61.300 -0.049 0.000 1.409 333 I CB 0.521 38.426 38.000 -0.158 0.000 1.367 333 I HN -0.264 nan 8.210 nan 0.000 0.597 334 P HA -0.175 nan 4.420 nan 0.000 0.220 334 P C 1.058 178.306 177.300 -0.088 0.000 1.144 334 P CA 1.331 64.372 63.100 -0.099 0.000 0.800 334 P CB 0.030 31.705 31.700 -0.041 0.000 0.772 335 Q N -1.962 117.752 119.800 -0.145 0.000 2.369 335 Q HA 0.007 4.347 4.340 0.001 0.000 0.206 335 Q C 1.860 177.893 176.000 0.055 0.000 0.963 335 Q CA 0.934 56.678 55.803 -0.099 0.000 0.894 335 Q CB -0.743 27.757 28.738 -0.397 0.000 0.965 335 Q HN 0.194 nan 8.270 nan 0.000 0.475 336 M N -0.322 119.255 119.600 -0.039 0.000 2.358 336 M HA -0.101 4.379 4.480 0.001 0.000 0.264 336 M C 1.758 178.103 176.300 0.074 0.000 1.064 336 M CA 1.383 56.669 55.300 -0.024 0.000 1.093 336 M CB -0.913 31.603 32.600 -0.139 0.000 1.401 336 M HN 0.229 nan 8.290 nan 0.000 0.440 337 S N -0.104 115.616 115.700 0.033 0.000 2.414 337 S HA 0.111 4.582 4.470 0.001 0.000 0.227 337 S C 2.091 176.653 174.600 -0.062 0.000 1.022 337 S CA 0.720 58.879 58.200 -0.069 0.000 0.958 337 S CB -0.464 62.639 63.200 -0.163 0.000 0.797 337 S HN 0.442 nan 8.310 nan 0.000 0.493 338 A N 1.533 124.434 122.820 0.135 0.000 1.897 338 A HA 0.160 4.481 4.320 0.001 0.000 0.215 338 A C 1.867 179.604 177.584 0.255 0.000 1.181 338 A CA 1.042 53.233 52.037 0.257 0.000 0.620 338 A CB -0.929 18.215 19.000 0.240 0.000 0.821 338 A HN 0.504 nan 8.150 nan 0.000 0.443 339 F N -0.624 119.359 119.950 0.055 0.000 2.051 339 F HA -0.201 4.326 4.527 0.000 0.000 0.296 339 F C 2.083 177.851 175.800 -0.054 0.000 1.122 339 F CA 1.854 59.792 58.000 -0.104 0.000 1.201 339 F CB -0.605 38.194 39.000 -0.335 0.000 0.978 339 F HN 0.393 nan 8.300 nan 0.000 0.472 340 W N -1.171 120.112 121.300 -0.027 0.000 2.363 340 W HA -0.247 4.414 4.660 0.001 0.000 0.296 340 W C 2.339 178.814 176.519 -0.073 0.000 1.212 340 W CA 0.745 57.999 57.345 -0.153 0.000 1.260 340 W CB -0.650 28.776 29.460 -0.058 0.000 1.131 340 W HN 0.087 nan 8.180 nan 0.000 0.530 341 Y N 0.300 120.723 120.300 0.206 0.000 2.049 341 Y HA -0.270 4.280 4.550 0.000 0.000 0.277 341 Y C 2.505 178.441 175.900 0.060 0.000 1.143 341 Y CA 1.329 59.500 58.100 0.118 0.000 1.115 341 Y CB -1.593 36.924 38.460 0.095 0.000 0.975 341 Y HN -0.075 nan 8.280 nan 0.000 0.487 342 A N -0.362 122.587 122.820 0.213 0.000 1.903 342 A HA -0.213 4.108 4.320 0.001 0.000 0.219 342 A C 2.430 180.024 177.584 0.017 0.000 1.191 342 A CA 2.531 54.617 52.037 0.082 0.000 0.638 342 A CB -1.337 17.692 19.000 0.048 0.000 0.823 342 A HN 0.285 nan 8.150 nan 0.000 0.451 343 V N -0.340 119.520 119.914 -0.090 0.000 2.626 343 V HA -0.184 3.936 4.120 0.001 0.000 0.252 343 V C 2.537 178.683 176.094 0.087 0.000 1.067 343 V CA 1.988 64.241 62.300 -0.078 0.000 1.081 343 V CB -0.865 30.750 31.823 -0.346 0.000 0.686 343 V HN 0.630 nan 8.190 nan 0.000 0.468 344 R N 0.202 120.787 120.500 0.142 0.000 2.066 344 R HA -0.143 4.197 4.340 0.001 0.000 0.232 344 R C 2.403 178.781 176.300 0.130 0.000 1.131 344 R CA 2.049 58.254 56.100 0.174 0.000 0.955 344 R CB -0.411 30.009 30.300 0.201 0.000 0.851 344 R HN 0.534 nan 8.270 nan 0.000 0.432 345 T N 0.858 115.477 114.554 0.108 0.000 2.708 345 T HA -0.122 4.228 4.350 0.001 0.000 0.266 345 T C 1.884 176.622 174.700 0.063 0.000 1.037 345 T CA 1.345 63.490 62.100 0.075 0.000 1.146 345 T CB -0.422 68.481 68.868 0.058 0.000 0.865 345 T HN 0.434 nan 8.240 nan 0.000 0.435 346 A N 1.253 124.108 122.820 0.059 0.000 1.873 346 A HA -0.123 4.197 4.320 0.001 0.000 0.218 346 A C 2.631 180.250 177.584 0.058 0.000 1.193 346 A CA 1.938 54.005 52.037 0.049 0.000 0.629 346 A CB -1.245 17.779 19.000 0.041 0.000 0.826 346 A HN 0.352 nan 8.150 nan 0.000 0.447 347 V N -0.063 119.901 119.914 0.085 0.000 2.343 347 V HA -0.257 3.863 4.120 0.001 0.000 0.247 347 V C 2.427 178.565 176.094 0.075 0.000 1.051 347 V CA 1.968 64.324 62.300 0.094 0.000 1.036 347 V CB -0.669 31.244 31.823 0.151 0.000 0.654 347 V HN 0.558 nan 8.190 nan 0.000 0.451 348 I N 0.225 120.842 120.570 0.079 0.000 2.142 348 I HA -0.222 3.949 4.170 0.001 0.000 0.240 348 I C 2.451 178.591 176.117 0.038 0.000 1.078 348 I CA 1.565 62.901 61.300 0.059 0.000 1.343 348 I CB -0.413 37.627 38.000 0.066 0.000 1.046 348 I HN 0.352 nan 8.210 nan 0.000 0.405 349 N N 1.147 119.869 118.700 0.037 0.000 2.069 349 N HA -0.162 4.578 4.740 0.001 0.000 0.191 349 N C 1.831 177.352 175.510 0.018 0.000 1.031 349 N CA 1.757 54.822 53.050 0.025 0.000 0.852 349 N CB -0.523 37.979 38.487 0.024 0.000 1.018 349 N HN 0.357 nan 8.380 nan 0.000 0.423 350 A N 0.553 123.386 122.820 0.022 0.000 1.933 350 A HA 0.006 4.326 4.320 0.001 0.000 0.218 350 A C 2.299 179.887 177.584 0.006 0.000 1.175 350 A CA 2.004 54.049 52.037 0.014 0.000 0.628 350 A CB -0.816 18.194 19.000 0.017 0.000 0.814 350 A HN 0.341 nan 8.150 nan 0.000 0.444 351 A N 0.223 123.049 122.820 0.009 0.000 1.897 351 A HA -0.037 4.284 4.320 0.001 0.000 0.215 351 A C 2.510 180.089 177.584 -0.009 0.000 1.181 351 A CA 2.136 54.171 52.037 -0.003 0.000 0.620 351 A CB -0.937 18.062 19.000 -0.002 0.000 0.821 351 A HN 0.932 nan 8.150 nan 0.000 0.443 352 S N -1.784 113.915 115.700 -0.002 0.000 2.383 352 S HA 0.280 4.750 4.470 0.001 0.000 0.227 352 S C 1.564 176.160 174.600 -0.007 0.000 1.026 352 S CA 1.519 59.716 58.200 -0.005 0.000 0.981 352 S CB -0.407 62.794 63.200 0.001 0.000 0.818 352 S HN 1.899 nan 8.310 nan 0.000 0.472 353 G N 0.856 109.654 108.800 -0.004 0.000 2.205 353 G HA2 -0.198 3.763 3.960 0.001 0.000 0.180 353 G HA3 -0.198 3.763 3.960 0.001 0.000 0.180 353 G C 0.731 175.631 174.900 -0.001 0.000 1.004 353 G CA 0.220 45.317 45.100 -0.005 0.000 0.670 353 G HN 0.459 nan 8.290 nan 0.000 0.496 354 R N -0.158 120.343 120.500 0.002 0.000 2.120 354 R HA 0.116 4.457 4.340 0.001 0.000 0.234 354 R C 1.018 177.321 176.300 0.005 0.000 1.123 354 R CA 1.593 57.695 56.100 0.004 0.000 0.975 354 R CB 0.021 30.325 30.300 0.007 0.000 0.866 354 R HN 0.535 nan 8.270 nan 0.000 0.446 355 Q N -0.905 118.899 119.800 0.007 0.000 2.421 355 Q HA 0.198 4.539 4.340 0.001 0.000 0.280 355 Q C -0.993 175.010 176.000 0.006 0.000 1.085 355 Q CA -0.723 55.085 55.803 0.008 0.000 0.807 355 Q CB 2.466 31.210 28.738 0.012 0.000 1.405 355 Q HN 0.151 nan 8.270 nan 0.000 0.419 356 T N -2.467 112.091 114.554 0.006 0.000 2.849 356 T HA 0.210 4.561 4.350 0.001 0.000 0.284 356 T C 1.336 176.040 174.700 0.007 0.000 1.004 356 T CA -0.697 61.406 62.100 0.005 0.000 1.021 356 T CB 0.661 69.532 68.868 0.005 0.000 1.013 356 T HN 0.315 nan 8.240 nan 0.000 0.527 357 V N 1.404 121.322 119.914 0.006 0.000 2.231 357 V HA -0.219 3.901 4.120 0.001 0.000 0.248 357 V C 2.584 178.682 176.094 0.008 0.000 1.054 357 V CA 2.397 64.701 62.300 0.007 0.000 1.015 357 V CB -0.983 30.844 31.823 0.006 0.000 0.638 357 V HN 0.914 nan 8.190 nan 0.000 0.444 358 D N -0.294 120.111 120.400 0.008 0.000 2.154 358 D HA -0.221 4.420 4.640 0.001 0.000 0.190 358 D C 2.241 178.546 176.300 0.009 0.000 1.003 358 D CA 1.844 55.849 54.000 0.008 0.000 0.849 358 D CB -0.271 40.535 40.800 0.009 0.000 0.942 358 D HN 0.599 nan 8.370 nan 0.000 0.446 359 E N 0.101 120.307 120.200 0.010 0.000 2.072 359 E HA -0.110 4.241 4.350 0.001 0.000 0.191 359 E C 2.082 178.690 176.600 0.013 0.000 0.985 359 E CA 0.940 57.347 56.400 0.011 0.000 0.801 359 E CB -0.066 29.640 29.700 0.010 0.000 0.750 359 E HN 0.237 nan 8.360 nan 0.000 0.452 360 A N 1.460 124.288 122.820 0.014 0.000 1.834 360 A HA -0.185 4.136 4.320 0.001 0.000 0.216 360 A C 2.198 179.792 177.584 0.017 0.000 1.203 360 A CA 1.269 53.316 52.037 0.018 0.000 0.621 360 A CB -0.925 18.087 19.000 0.020 0.000 0.841 360 A HN 0.155 nan 8.150 nan 0.000 0.446 361 L N -0.547 120.685 121.223 0.014 0.000 2.261 361 L HA -0.181 4.160 4.340 0.001 0.000 0.216 361 L C 2.611 179.486 176.870 0.009 0.000 1.114 361 L CA 1.580 56.426 54.840 0.011 0.000 0.777 361 L CB -0.483 41.578 42.059 0.004 0.000 0.910 361 L HN 0.474 nan 8.230 nan 0.000 0.440 362 K N 0.363 120.769 120.400 0.010 0.000 2.076 362 K HA -0.163 4.157 4.320 0.001 0.000 0.204 362 K C 1.488 178.098 176.600 0.017 0.000 1.051 362 K CA 1.450 57.744 56.287 0.012 0.000 0.949 362 K CB 0.070 32.578 32.500 0.012 0.000 0.726 362 K HN 0.161 nan 8.250 nan 0.000 0.443 363 D N 0.541 120.951 120.400 0.018 0.000 2.144 363 D HA -0.100 4.540 4.640 0.001 0.000 0.199 363 D C 1.673 177.988 176.300 0.026 0.000 0.984 363 D CA 1.237 55.250 54.000 0.022 0.000 0.834 363 D CB -0.036 40.776 40.800 0.020 0.000 0.955 363 D HN 0.320 nan 8.370 nan 0.000 0.465 364 A N 0.376 123.209 122.820 0.022 0.000 1.877 364 A HA -0.234 4.086 4.320 0.001 0.000 0.216 364 A C 2.145 179.745 177.584 0.027 0.000 1.186 364 A CA 1.946 53.994 52.037 0.019 0.000 0.620 364 A CB -0.774 18.226 19.000 -0.001 0.000 0.822 364 A HN 0.208 nan 8.150 nan 0.000 0.443 365 Q N -0.306 119.507 119.800 0.022 0.000 2.096 365 Q HA -0.145 4.195 4.340 0.001 0.000 0.204 365 Q C 1.971 177.999 176.000 0.047 0.000 0.982 365 Q CA 2.704 58.524 55.803 0.028 0.000 0.850 365 Q CB -0.790 27.957 28.738 0.014 0.000 0.901 365 Q HN 0.572 nan 8.270 nan 0.000 0.422 366 T N 0.272 114.851 114.554 0.042 0.000 2.737 366 T HA -0.095 4.256 4.350 0.001 0.000 0.265 366 T C 1.709 176.444 174.700 0.058 0.000 1.038 366 T CA 1.481 63.608 62.100 0.047 0.000 1.144 366 T CB -0.183 68.707 68.868 0.036 0.000 0.866 366 T HN 0.337 nan 8.240 nan 0.000 0.434 367 R N 0.423 120.958 120.500 0.057 0.000 2.073 367 R HA 0.025 4.365 4.340 0.001 0.000 0.234 367 R C 2.488 178.847 176.300 0.099 0.000 1.134 367 R CA 1.289 57.431 56.100 0.069 0.000 0.952 367 R CB -0.592 29.746 30.300 0.064 0.000 0.850 367 R HN 0.392 nan 8.270 nan 0.000 0.433 368 I N 0.449 121.085 120.570 0.111 0.000 2.142 368 I HA -0.248 3.922 4.170 0.001 0.000 0.240 368 I C 2.313 178.541 176.117 0.185 0.000 1.078 368 I CA 1.798 63.197 61.300 0.166 0.000 1.343 368 I CB -0.581 37.514 38.000 0.159 0.000 1.046 368 I HN 0.293 nan 8.210 nan 0.000 0.405 369 T N -0.537 114.107 114.554 0.150 0.000 3.219 369 T HA 0.103 4.453 4.350 0.001 0.000 0.249 369 T C 0.587 175.351 174.700 0.107 0.000 1.099 369 T CA -0.539 61.650 62.100 0.147 0.000 0.988 369 T CB -0.591 68.355 68.868 0.130 0.000 0.999 369 T HN 0.315 nan 8.240 nan 0.000 0.550 370 K N 0.000 120.457 120.400 0.095 0.000 2.780 370 K HA 0.000 4.320 4.320 0.001 0.000 0.191 370 K CA 0.000 56.331 56.287 0.072 0.000 0.838 370 K CB 0.000 32.538 32.500 0.064 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543